lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ccc23)c1=O
InChIKey: PDCBJZVPIGAEBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): COc1cccc(C(c2c[nH]c3cc(C#N)ccc23)c2c[nH]c3ccc(C#N)cc23)c1O
InChIKey: FCFGNAORPZZPPU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.46, ALogP 5.29, HBA 4, HBD 3, PSA 108.62, QED 0.37
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
InChIKey: VQSWXFBQNSWICN-RWPZCVJISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 417.54, ALogP 7.46, HBA 4, HBD 1, PSA 37.28, QED 0.18
Compound (SMILES): CCCCn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: MGDQHMRJRICPJN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.41, ALogP 2.71, HBA 8, HBD 3, PSA 143.37, QED 0.5
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1)c1ccc(F)cc1
InChIKey: DUMKXWGHZGUHPT-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.35, ALogP 3.45, HBA 5, HBD 5, PSA 118.89, QED 0.44
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-AZUAARDMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: XDERMNFTWGQAPI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.53, ALogP 4.63, HBA 5, HBD 4, PSA 90.82, QED 0.38
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UAUOCGVRWHXDPG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 723.62, ALogP 4.62, HBA 8, HBD 2, PSA 142.61, QED 0.38
Compound (SMILES): C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: FNXUQYGBCDUPKM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 356.4, ALogP 1.74, HBA 3, HBD 3, PSA 91.22, QED 0.73
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=C(O)c1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: GSZLJYACJIRCIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 319.28, ALogP 1.74, HBA 6, HBD 1, PSA 102.15, QED 0.6
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CC[C@@H](NC(=O)OCc5ccccc5)C4)c4ccccc4)n3)cc2)cc1
InChIKey: KHJDZSOETVYKLV-WJUKFHKJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 753.9, ALogP 7.6, HBA 6, HBD 4, PSA 148.76, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: NIUJCNPGSVRJCJ-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.58, ALogP 3.74, HBA 5, HBD 2, PSA 118.8, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1F
InChIKey: PDJOXUGDFGYVJS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DWHWHOPFYUJPCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): Cc1ncn(C(C)C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: MUCZOYWGYAOSGV-QFBILLFUSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.51, ALogP 5.06, HBA 4, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): Clc1ccc2c3c1OCCN3CCNC2
InChIKey: MYTVVUAXKLOULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 224.69, ALogP 1.64, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCO[C@H](C)C2)cc1
InChIKey: PWNHPZBGDMTBOC-VYCLJVNGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 14.25 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.72, ALogP 2.15, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): Cc1cccc2c3c(c(C(=O)O)nc12)CCC3
InChIKey: DFNACRBUFJSJII-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.26, ALogP 2.73, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@H]1C
InChIKey: FNXSPNNLGYRBKE-UWVGGRQHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3c(F)cccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: SACWSKJSJAJGBQ-LJAQVGFWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 657.68, ALogP 5.29, HBA 6, HBD 0, PSA 97.82, QED 0.25
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: MVDAZBJCOWDKRR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.53, ALogP 4.21, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): COC(=O)C1=Cc2cc(Cl)ccc2OC(=O)C1
InChIKey: SQGJXKVCHUGBEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2cccc(F)c2)n1
InChIKey: PKHNARYFFVDNJI-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 TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 405.52, ALogP 4.66, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: WLYUAFUSQYAPQZ-BGKUUGFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1111.22
Compound (SMILES): CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: VFHBXTRXODMWII-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 539.68, ALogP 5.34, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IITBKNGTZFILAM-SZONTUEDSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells incubated for 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2772.31
Compound (SMILES): N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: TZRXNWCLKYWDNH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 368.44, ALogP 4.15, HBA 3, HBD 6, PSA 127.56, QED 0.23
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1ccncc1
InChIKey: PDMIFPMCNKQXIB-JCOAXYOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 572.06, ALogP 5.66, HBA 7, HBD 3, PSA 124.7, QED 0.2
Compound (SMILES): COC(=O)C1=Cc2cccc(OC)c2OC(=O)C1
InChIKey: JIWXNBFTWHDBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CC(=O)N(C)CCN(C)c1nc(N(C)CCCN(C)C)nc2ccsc12
InChIKey: NORRDUWFFAOTIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.55, ALogP 1.99, HBA 7, HBD 0, PSA 55.81, QED 0.67
Compound (SMILES): CN(C)C1CCc2c(cccc2C2CCCC2)C1
InChIKey: RPGGMPUMKSQSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 243.39, ALogP 3.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: GQWBKVJRCLJHLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.59, ALogP 6.42, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccc(C(=O)NC3CCCCC3)s2)cc1
InChIKey: JUFIRGSNBFZAKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 410.58, ALogP 5.54, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): OC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: QZNGAXLDYYNAHX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.49, ALogP 3.59, HBA 6, HBD 1, PSA 62.14, QED 0.75
Compound (SMILES): CN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: ZIBJYGHZMITECJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2
InChIKey: SANUEMRCZZMMMK-IGGCGEFUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1675.94
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(C(F)F)C3)cc2F)N1CC(C)(C)F
InChIKey: LCQOUZXBODLZRK-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 521.57, ALogP 6.11, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): CN[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2[C@H]1F
InChIKey: IFKCUJGGILAAIM-KXTOZSSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN(C)C)cc2Cl)cccc1-c1ccccc1
InChIKey: RNLIHHASFNONTF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 540.11, ALogP 7, HBA 5, HBD 1, PSA 57.52, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2snc3ccc(-c4ccc(C(F)(F)F)cc4)nc23)C[C@H](C)O1
InChIKey: KONJYHGTHFHAJZ-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 393.43, ALogP 4.99, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: BHSMUQNJVDRFKR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.34, ALogP 3.47, HBA 6, HBD 1, PSA 94.36, QED 0.58
Compound (SMILES): CC(C)(CC(c1ccccc1)c1ccccc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: WTENOYZOLQADDX-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 446.55, ALogP 4.35, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): O=C(NCCn1ccc(=O)c(O)c1)c1cc2ccccc2oc1=O
InChIKey: LFXZFRRJMOWNMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 194.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 326.31, ALogP 1.09, HBA 6, HBD 2, PSA 101.54, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAVYDIRHIGPPCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 518.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 515.76, ALogP 5.02, HBA 4, HBD 1, PSA 83.71, QED 0.28
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(NCc3ccccn3)cc2)c(F)c1
InChIKey: KWJRMBDHBSILGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected in BTI cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 364.42, ALogP 4.78, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2cccc(-c3nn[nH]n3)c2)n1
InChIKey: LPWKRZQTLHUEBY-DZKIICNBSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.58, ALogP -0.3, HBA 10, HBD 4, PSA 195.27, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-BDOBJAQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cnc[nH]3)nccc12
InChIKey: FMVHQZUKNCNGSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 339.4, ALogP 2.64, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: HONYBLSJNSYWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.43, ALogP 1.45, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCN(S(C)(=O)=O)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: BMKIFVWBXDOOSJ-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.42, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.43
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3cccc(F)c3)cc2)N1
InChIKey: VGTWBNBPRJXHJP-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.9, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2snc3ccc(-c4ccccc4)nc23)C[C@H](C)O1
InChIKey: SLHYIFRDCDQOCE-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.44, ALogP 3.97, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): COC(=O)C1=Cc2cc(C(C)(C)C)ccc2OC(=O)C1
InChIKey: ABXVMQNUFZZDQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1C[C@@H]2C[C@@H]2N1
InChIKey: JUYQSLIXKWROHJ-KEMIKLHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2C(C#CC2(O)CC2)(C(F)(F)F)O1
InChIKey: WILFXLMJFSKQRP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.68, ALogP 2.89, HBA 4, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)N2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)[nH]n1
InChIKey: MDMUPDWANIOAPO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 403.51, ALogP 1.94, HBA 5, HBD 3, PSA 107.19, QED 0.72
Compound (SMILES): COc1ccc(CNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
InChIKey: HZLHPUONNFSGKZ-NREHWEFGSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.86, ALogP 7.15, HBA 5, HBD 3, PSA 70.95, QED 0.22
Compound (SMILES): C=CCSCC(NC(=O)CCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: ULHJELNCPNFINB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.76, ALogP 5.96, HBA 7, HBD 3, PSA 96.01, QED 0.15
Compound (SMILES): CCc1cc(-c2nnn(CC(=O)OC)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O
InChIKey: PNRPGDWZEZWCLV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 214.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.47, ALogP 2.16, HBA 9, HBD 2, PSA 131.61, QED 0.57
Compound (SMILES): CCOC(=O)NC(=S)NCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: WFENYEJLVHBUFZ-QPPBQGQZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 49250 nM (pChEMBL 4.309999942779541)
Descriptors: MW 438.6, ALogP 4.21, HBA 5, HBD 2, PSA 58.53, QED 0.7
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: IYBMSLPWRMJPKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 570.09, ALogP 6.16, HBA 7, HBD 2, PSA 98.76, QED 0.21
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1cccc2c1OCO2)[C@@](O)(CCN(C)C)c1cc(SC)nc(SC)c1
InChIKey: OVXAUMJWNKMBBB-POURPWNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 642.64, ALogP 6.54, HBA 9, HBD 1, PSA 76.94, QED 0.19
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MGJWWKFNLMFMAB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 612.79, ALogP 8.35, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JSWMGYWLMRUYKG-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 2.74, HBA 3, HBD 1, PSA 69.39, QED 0.94
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)nc2ccccn12
InChIKey: XVXFSBQMSJKQKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.59, ALogP 3.49, HBA 8, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc(Cl)cc5)ccc34)c(=O)oc12
InChIKey: YUAIYCBLXTWOHY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 474.9, ALogP 6.12, HBA 6, HBD 0, PSA 78.88, QED 0.29
Compound (SMILES): C[C@H](O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PHGOEMMHIGVMIN-PLKGVSPESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.54, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
InChIKey: QLSLFTUSJIQJNX-JOCHJYFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 466.56, ALogP 2.88, HBA 4, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2
InChIKey: UNYVNPMWKFYNBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.39, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZRARNIBNWMWCAQ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.5, ALogP 4.08, HBA 7, HBD 3, PSA 128.7, QED 0.41
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccncc3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: JIBLKDOXALQLGM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.91, ALogP 4.54, HBA 7, HBD 0, PSA 81.43, QED 0.36
Compound (SMILES): O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncc(F)cn4)ccc32)CC1
InChIKey: QSZUHEIVPGIQTG-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 586.59, ALogP 3.58, HBA 8, HBD 1, PSA 118.56, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: BXQMXKNBVBTFJE-JXKJSMSKSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2314.75
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)Nc1cccnc1
InChIKey: MBMCALZYKZTLAH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1NC(=O)C(CCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: WQCYWYOJQMZTMB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human active MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.41, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KGOHBXPHETUBJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 568.77, ALogP 6.44, HBA 8, HBD 2, PSA 118.21, QED 0.26
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: MGMLJYWVHRDNKT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 5.33, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): COc1ccccc1N(Cc1ccccc1[N+](=O)[O-])C(=O)/C=C/c1ccccc1
InChIKey: DUNDXGPNJQDILH-FOCLMDBBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.42, ALogP 4.85, HBA 4, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): Cc1[nH]c(C(=O)NC2CC2)cc1Cc1ccc(C(F)(F)F)nc1
InChIKey: OQNYWSFOWIFVRT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CC4CCC3CC4)c12
InChIKey: OSPGWPLTUVOFKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 257.34, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=S)NNC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: WSCDEDDWJHTOLB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.67, ALogP 6.77, HBA 2, HBD 5, PSA 84.74, QED 0.13
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: OEGLVUQKHJHUEU-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9627.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.37, ALogP 4.42, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LERJZZSSYSXAKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.11, ALogP 7.07, HBA 7, HBD 2, PSA 110.04, QED 0.19
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(F)cc4F)cn3c2)cc1
InChIKey: FMTHKTZFBIQVIX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.45, ALogP 5.44, HBA 4, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: HVLNEBORDHWAQK-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@H]1OCCN[C@@H]1C
InChIKey: QANIPMSZUGTHAV-IHDNSLFNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.03, ALogP 4.35, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LSTDFZZNCUYDIZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.08, ALogP 6.29, HBA 7, HBD 1, PSA 84.18, QED 0.25
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccn5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DUJDZCYRSRBQGD-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): Fc1ccccc1-c1nnc(Cc2cc3ccccc3[nH]2)o1
InChIKey: VFPRLTHFYALXBN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.3, ALogP 3.95, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: AJIADPABISZKBM-OXCAWISSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): c1csc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)n1
InChIKey: YSUTYFQYSCMQRX-ZDUSSCGKSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 3638 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.38, ALogP 3.1, HBA 5, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccccc4)c(F)c3)CCCC2)cc1
InChIKey: BBKIGCAWJALKSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.47, ALogP 5.06, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): C[C@H](CCCNCCCn1ccnc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: LENXTOOUMVYVFH-GVOOPAHWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 525.82, ALogP 6.22, HBA 5, HBD 3, PSA 70.31, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: QOAASOZVZZMUPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: IRMFOFIIMCDJCM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.71, ALogP 5.28, HBA 10, HBD 1, PSA 96.37, QED 0.3
Compound (SMILES): CCCCC(=O)N[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: OSYFHIQBMUKDPZ-OXIWPEFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.42, ALogP 1.13, HBA 5, HBD 2, PSA 76.71, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2ccc(F)cc2)n1
InChIKey: JHBGGXSSLVCZRY-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 TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.52, ALogP 4.66, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: GOSBWWOTFPQDFJ-CCVNUDIWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 491.59, ALogP 4.52, HBA 7, HBD 1, PSA 71.75, QED 0.3
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)CCCCCCc4ccccc4)c4ccccc4)n3)cc2)cc1
InChIKey: BKXQUENDOYMIFO-KWLHKINFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 695.91, ALogP 9.2, HBA 4, HBD 3, PSA 107.19, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(F)(C(=O)O)C(=O)O)OC
InChIKey: VSLGNBVETXWRGU-XPTLAUCJSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.61, ALogP 5.85, HBA 5, HBD 2, PSA 110.13, QED 0.09