lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C2CCOC2)CC1C(=O)Nc1cc2cc(N3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1
InChIKey: QZAQFTCOOZXHMO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET based LanthaScreen assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 515.05, ALogP 3.16, HBA 7, HBD 2, PSA 87.16, QED 0.63
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: QOZQFDXVSJAHPK-KZNAEPCWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 399.54, ALogP 5.71, HBA 4, HBD 2, PSA 98.45, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](OC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: MDCSKKRHLAAXNA-ZSJDVFRYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human SK-OV-3 cells expressing alphavbeta5 integrin receptor
Measurement: IC50 = 30210 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1390.61
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(Cl)c(Cl)c3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: KJOVJFBYVQOKKC-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.44, ALogP 5.89, HBA 5, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc(C(=O)O)n1
InChIKey: LNIFZOCKSHTJHV-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.51, ALogP 3.34, HBA 8, HBD 2, PSA 120.24, QED 0.42
Compound (SMILES): CCCCc1nc(Cl)c(COC(=O)CCC(=O)Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: NUENKHCFEPYXQJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1R expressed in HEK293 cells by non-linear regression analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 807.22, ALogP 6.8, HBA 15, HBD 5, PSA 236.01, QED 0.06
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: NKWPMCUKVXADPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.82, ALogP 2.97, HBA 4, HBD 2, PSA 77.15, QED 0.74
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CNC(CO)CO
InChIKey: ZLTMYYQEAJDPSU-GBAJDQEWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.62, ALogP -1.47, HBA 9, HBD 8, PSA 199.03, QED 0.13
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PHHQWWPLQKXGDH-WPTGWSDQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 2159.55
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CC(C)C)C1
InChIKey: BAAKUMYUEYIELY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.59, HBA 5, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): NCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCNC(=O)C3)nc2s1
InChIKey: JJCXSPYUKSCKHU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]-2MeS-ADP from recombinant human P2Y12 transfected in HEK cell membrane assessed as inhibition constant incubated for 1 hr by competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.65, ALogP 2.72, HBA 8, HBD 2, PSA 107.69, QED 0.41
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: SPUJYBVQBRVTFJ-UQMGHXSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOP stably expressed in CHO cell membrane
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 565.67, ALogP 2.51, HBA 4, HBD 4, PSA 123.4, QED 0.29
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C5COC5)c4)c3n2)c1
InChIKey: LKNFLNRPIIXRTO-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 422.44, ALogP 3.78, HBA 7, HBD 0, PSA 60.48, QED 0.5
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)OCc1ccc(F)c(F)c1
InChIKey: QVBNVBHUEXMGLN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.65, ALogP 5.01, HBA 7, HBD 2, PSA 82.34, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccc(F)cc3F)CC1)C2
InChIKey: TZZWZKTURCCYMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.53, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): CCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: RXVOJRINYVSUDX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 655.82, ALogP 6.34, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CTYCHVAQTAKLIC-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1430.77
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1
InChIKey: NYNYMIQLQIMJRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 348.6
Compound (SMILES): Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)nc(OCCF)c3)nc21
InChIKey: UEDRIYLPOWYDSM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.87, ALogP 4.32, HBA 7, HBD 3, PSA 105.99, QED 0.27
Compound (SMILES): Cc1nc2cc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: HDFOPMODUYSQGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 874.88, ALogP 1.68, HBA 15, HBD 6, PSA 257.85, QED 0.03
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)c(Cl)cn1
InChIKey: HKAPLUNCFNGEPL-JCQPUDPBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 482.98, ALogP 2.77, HBA 9, HBD 1, PSA 110.95, QED 0.6
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(C(=O)O)cc1
InChIKey: WAKOYDKYEVQJJY-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1043.14
Compound (SMILES): Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
InChIKey: IEPXWDCXYAYQPU-NDBXHCKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 21.46 nM (pChEMBL 7.670000076293945)
Descriptors: MW 576.83, ALogP 4.17, HBA 8, HBD 1, PSA 100.43, QED 0.48
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cn[nH]c2)nc2ccc(-c3ccnn3C)cc12
InChIKey: MFEWEGOWHRFZDB-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: YVHQRSUVQDQTHG-WMPCAXALSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 692.86, ALogP 3.94, HBA 6, HBD 5, PSA 169.29, QED 0.11
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: HYGMVCDNJVFZRF-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: BXFQPEIROZRXJI-BGZAKGOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2022.44
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OZHKISBSNKTCLM-PUTFYWIISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 835.01, ALogP 2.77, HBA 9, HBD 7, PSA 212.42, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: RTKNZKHVHKEAIK-OKFTZIRFSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1079.31
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: NQRCWZMGKIMWEH-KMZKHPOUSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.43, ALogP 3.72, HBA 4, HBD 2, PSA 79.37, QED 0.74
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: DGEHHFSIVHNINC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.43, ALogP 2.35, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIKey: DTNUPRIIDHQKCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 5.16, HBA 2, HBD 2, PSA 28.99, QED 0.62
Compound (SMILES): O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N4CCCC5(CCCC5)C4)c3F)c2)c1C1CC1
InChIKey: FYLZVZGTDOOUTC-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.58, ALogP 6.05, HBA 4, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: JESXHWUBMBVYMW-MLPLAHBKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 901.09, ALogP 5.73, HBA 14, HBD 4, PSA 208.91, QED 0.08
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(NCCN5CCCCC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: NULBWEXDJCDLOD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.64, ALogP 4.98, HBA 7, HBD 2, PSA 92.15, QED 0.29
Compound (SMILES): CCc1cc(F)ccc1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: MRNKIVPOLKWQTQ-VWLOTQADSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.72, ALogP 5.4, HBA 5, HBD 2, PSA 79.26, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCC2CCCCC2)c1
InChIKey: XYMZSYOPXHKMOA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.24
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: OYSMJIBTHPJBNM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 603.15, ALogP 5.39, HBA 7, HBD 2, PSA 93.28, QED 0.3
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: XRIAXBXIFGJSJO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120 interaction with CD4 pretreated for 1 hr followed by TMB substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.42, ALogP 1.74, HBA 5, HBD 1, PSA 95.6, QED 0.54
Compound (SMILES): COc1nnc(SC(=O)c2cc3ccccc3[nH]2)s1
InChIKey: HYIUKWUUXPIGPN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 291.36, ALogP 2.96, HBA 6, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): Cn1nncc1-c1cnn([C@H](Cc2ccc(F)cc2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: QPWVZPJRCXDJRH-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 560.96, ALogP 3.72, HBA 10, HBD 0, PSA 119.07, QED 0.22
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
InChIKey: BLLYZWFUXWXJGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2cccnc2)c1
InChIKey: OWVIDUFVZVAJDO-SOFGYWHQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 241.25, ALogP 3.07, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: YXLUICLLJNYGQS-HLADLETHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 700.7, ALogP 6.47, HBA 8, HBD 1, PSA 95.44, QED 0.27
Compound (SMILES): Cc1cnc(-n2ccc3ncccc32)nc1Cl
InChIKey: WNSYJNMAHHYADQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 244.69, ALogP 2.78, HBA 4, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(NCc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)cc2)cc1.N
InChIKey: ZBLNPPNIIAMDSB-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 522.56, ALogP 5.94, HBA 6, HBD 4, PSA 128.87, QED 0.11
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: LTVZBBDNQWJASD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.58, ALogP 6.41, HBA 6, HBD 1, PSA 59.39, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)cc1
InChIKey: QTZOHQASNIQXPT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 871.18, ALogP 9.71, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): CN1C(=O)C(c2ccccc2C(F)(F)F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: LOHZOWJISISYNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 492.48, ALogP 3.04, HBA 7, HBD 2, PSA 121.52, QED 0.57
Compound (SMILES): O=S1(=O)N(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2N1CCC3
InChIKey: GGPXOELINLEIPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.09, ALogP 4.54, HBA 4, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccco3)C2)cc1
InChIKey: LGRBIWXBKBXLQB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 454.46, ALogP 3.55, HBA 7, HBD 1, PSA 135.12, QED 0.45
Compound (SMILES): O=C(C[C@H](CCN1CC2(COC2)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: LPWZUBREIBTPHZ-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 573.66, ALogP 4.56, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: HBGFMECMJXIZLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.35, ALogP 3.26, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: QKJZSKDMERAPEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1366.41
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)n(C)n1
InChIKey: MURXADLXPPJQQW-ZHRRBRCNSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 495.58, ALogP 1.8, HBA 7, HBD 3, PSA 128.67, QED 0.54
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1F
InChIKey: RQHBEOWMFPIIDR-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1051.57
Compound (SMILES): CC(=O)N(c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccn1)c1ccncc1F
InChIKey: CSOPVIHSBNYDBS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.27, ALogP 4.79, HBA 4, HBD 1, PSA 75.19, QED 0.63
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: MYNLZQRULWJZIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): CCCN(CC(F)(F)F)c1cc(Br)c(C#N)s1
InChIKey: OLCJCOHUOJPPBI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at Androgen receptor in human 22Rv1 cells cotransfected with pARE-LUC measured by luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.17, ALogP 4.16, HBA 3, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): COC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIKey: RGXKGGZGHOULPV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.86, ALogP 2.37, HBA 5, HBD 1, PSA 79.7, QED 0.81
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(NC(=O)c4ccnc(NC5CCOCC5)n4)cc3C(F)(F)F)CC2)c1C
InChIKey: DPQSMJZNDZJHTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using kinase substrate 8 incubated for 40 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 678.72, ALogP 4.54, HBA 11, HBD 3, PSA 152.08, QED 0.24
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)c(O)c1
InChIKey: LTCCXGUWMATUKA-SVRRBLITSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 228.09, ALogP 1.97, HBA 2, HBD 2, PSA 46.25, QED 0.77
Compound (SMILES): c1ccc(COc2ccc(-c3nc4c(N5CCNCC5)ncnc4[nH]3)cc2)cc1
InChIKey: FLABTHLWFOXJSR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 386.46, ALogP 3.01, HBA 6, HBD 2, PSA 78.96, QED 0.55
Compound (SMILES): C=CCn1cc(Nc2ncnc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)n2)cn1
InChIKey: FMYCPNBASOLHNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 499.36, ALogP 5.13, HBA 10, HBD 2, PSA 111.9, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: RWSXMGOKPQHHNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.54, ALogP 5.16, HBA 7, HBD 4, PSA 134.92, QED 0.24
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Br)cc3Cl)nn12
InChIKey: ALGOCFFJWFCMTN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.65, ALogP 2.38, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: PWCWJGVVNQGGDX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assessed as slope of fluorescent signal by FluxOR fluorescent dye based assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 397.42, ALogP 5.41, HBA 3, HBD 3, PSA 67.15, QED 0.47
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: NMZXDKATMCDEBO-CDJZJNNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 647.81, ALogP 3.8, HBA 10, HBD 3, PSA 131.34, QED 0.28
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1
InChIKey: BWJWVLAJEWKGNV-ZEQRLZLVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.5, ALogP 3.81, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCC3(CC2)CC(C(=O)O)C3)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: VUOQXGJJZVFPTI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.46, ALogP 3.82, HBA 8, HBD 3, PSA 133.48, QED 0.48
Compound (SMILES): O=C(Sc1nncs1)c1cc2ccccc2[nH]1
InChIKey: URXPMJOIEGWCKF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 261.33, ALogP 2.95, HBA 5, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1F
InChIKey: ZTMCMBCNPPCAIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.53, ALogP 4.84, HBA 5, HBD 1, PSA 58.36, QED 0.45
Compound (SMILES): CCCCN(CCCc1cc2ccccc2[nH]1)CCC1CCCCCC1
InChIKey: ZNUFMBOGIVSUAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 354.58, ALogP 6.56, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CCC(Nc5nnc(NC(=O)Cc6ccccc6)s5)CC4)s3)nn2)cc1
InChIKey: SXMDAHLWBYAOAA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 12.39 nM (pChEMBL 7.909999847412109)
Descriptors: MW 643.8, ALogP 4.17, HBA 13, HBD 3, PSA 155.74, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=N)N)cc2)CC1
InChIKey: MSILSEAASITEGZ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 261.33, ALogP 0.66, HBA 3, HBD 3, PSA 85.45, QED 0.54
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1
InChIKey: WCTVWAJIFXAOEX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.37, ALogP 3.54, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cc2c(cc1OCC1CC1)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: TVLBUWFLECOVCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.57, ALogP 5.14, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccccc6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: FBIPVHNFXGBUQO-RTZOWOBBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 749.53, ALogP -0.07, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(O)c1
InChIKey: FWFGXRBRQMVGMW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.58, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: QOBAMCAMCSCFMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 488.63, ALogP 3.8, HBA 9, HBD 4, PSA 120.87, QED 0.19
Compound (SMILES): Cn1cnc(S(=O)(=O)n2cc(CCCC(=O)NCCCn3ccnc3)c3ccccc32)c1
InChIKey: LVKPLVQBVORUOW-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.56, ALogP 2.34, HBA 8, HBD 1, PSA 103.81, QED 0.37
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3cccc(O)c3)c2)cc1
InChIKey: SFATVKLJAFSIEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.44, ALogP 3.67, HBA 7, HBD 3, PSA 109.5, QED 0.44
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CN(C(C)=O)C4)nn23)c1
InChIKey: MMCIUMOGDVOFIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.48, ALogP 1.77, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C(F)(F)F)ccc2S1
InChIKey: OQPPGZPVQXBCFK-ZDUSSCGKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.31, ALogP 2.48, HBA 4, HBD 2, PSA 74.95, QED 0.78
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC5CCCN(C)C5)cc4)cc3c21
InChIKey: AZGNPYXRYOJCPP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 3.42, HBA 7, HBD 2, PSA 93.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cccc(/C=C/C(=O)NO)c3)c2cc1OCCCN1CCOCC1
InChIKey: MBVXNKJQHZUWBV-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate incubated for 24 hrs by EnVision multilabel plate reader method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.54, ALogP 3, HBA 9, HBD 3, PSA 118.07, QED 0.17
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cccc(C#N)c1
InChIKey: IKTLNFKLAZMESX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 636.11, ALogP 6.19, HBA 9, HBD 2, PSA 127.62, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)N1CCNCC1)c(O)c2O
InChIKey: LUICJQQAUHLELI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.4, ALogP 0.47, HBA 7, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc3c(c2)CNC3=O)c1OC
InChIKey: ZCGJIWNYJCUQBB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.53, ALogP 2.43, HBA 8, HBD 5, PSA 163.44, QED 0.31
Compound (SMILES): COC(=O)[C@@]12Oc3ccc(Oc4cccc5c4C(=O)C4=C(O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O
InChIKey: DZYMGZRYMHNWFU-RHBKKXGBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 638.58, ALogP 2.58, HBA 14, HBD 5, PSA 215.58, QED 0.3
Compound (SMILES): Cc1nc(OCCCCCn2cc(CCCn3cc(Br)c(C)c(NC(=O)C4CCCCCC4)c3=O)nn2)c(C(=O)NC2CCCCCC2)cc1Br
InChIKey: SKYDUKDWTNBMQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 831.69, ALogP 8.22, HBA 9, HBD 2, PSA 133.03, QED 0.12
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NO
InChIKey: OOGFXKQPKBAVOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.41, ALogP 2.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(F)cc2)s1
InChIKey: XJHKAGGRAPVBKR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 325.37, ALogP 3.32, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: IEENFQFREXVVSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 94.22, QED 0.63