lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nnn[nH]3)C(=O)N2)cc1
InChIKey: QDTBBCYKVUPOTQ-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.48, ALogP 4.58, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCOCC1
InChIKey: NDJFPJNHWITLET-CLCZQPDDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 668.65, ALogP 5.74, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): COc1ncncc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: AMELJVPICZIIPB-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.33, ALogP 2.51, HBA 8, HBD 1, PSA 107.71, QED 0.71
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AZPZBPNFCIMCGA-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 902.12, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: HIFISKNVBVFICL-JHOUSYSJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 494.68, ALogP 5.57, HBA 4, HBD 3, PSA 53.52, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(N4CCCC4=O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: MWLSQYWAMNFBDY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 613.67, ALogP 4.29, HBA 8, HBD 2, PSA 148.48, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: CPAHREFSCZMQCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.59, ALogP 5.74, HBA 7, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: RDQOIMCGWUUIRX-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 4.03, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: ZGEZSQZWOXTZEK-QRVIBDJDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.45, ALogP 6.21, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc(O)ccc3c(=O)c21
InChIKey: BASBFHDPMLTNPF-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B catalytic domain (unknown origin) assessed as reduction in pNP formation using pNPP as substrate by absorbance based analysis
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.34, ALogP 4.27, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: DFINWNNMGCBCLX-YIUPACBUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 322.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 699.83, ALogP 2.73, HBA 8, HBD 5, PSA 177.92, QED 0.13
Compound (SMILES): CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2cccc(C)c2C)cc1CC(=O)C(=O)Nc1cccc(C)c1C
InChIKey: VIINTXKLQRVRAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.62, ALogP 4.83, HBA 6, HBD 2, PSA 126.48, QED 0.28
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: LHSZYGNJLBIEBM-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 448.94, ALogP 5.77, HBA 5, HBD 2, PSA 93.06, QED 0.47
Compound (SMILES): COc1cccc(N2CCN(CCCCCCOc3ccccc3C(N)=O)CC2)c1
InChIKey: NLXOXCSZYSTOHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.55, ALogP 3.56, HBA 5, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccncc3-c3cnn(C)c3)cc1)c(C)n2C
InChIKey: OBEFWZSBDOFASR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 5.25, HBA 7, HBD 1, PSA 91.04, QED 0.35
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): NC(=O)C1CN(Cc2ccc3c(c2)OCO3)c2ccccc2O1
InChIKey: QUFGGKUZXSCLMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.33, ALogP 1.67, HBA 5, HBD 1, PSA 74.02, QED 0.93
Compound (SMILES): COc1nn(CC(F)(F)F)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: DXWUXPKKSJLAJZ-VIFPVBQESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.34, ALogP 3.48, HBA 8, HBD 1, PSA 99.75, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](C[C@H](N)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: MTCXCXPCYULJHF-WFYAZZHESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2221.52
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1.Cl
InChIKey: FIHKGTSOGOIHCC-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): CN(c1ncco1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: UJTFCLIVEBAYJY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.37, ALogP 2.57, HBA 9, HBD 1, PSA 93.61, QED 0.56
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1cccnc1
InChIKey: RCYJMKAMTHZDQJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.46, ALogP 3.7, HBA 6, HBD 2, PSA 110.64, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)C3CCCCC3)[C@@H]1CO2
InChIKey: WKJMTLYAUGYPDE-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.54, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](OC)C[C@@H]32)n([C@@H](C)c2ccccc2)n1
InChIKey: XIYZXXJTKWLRBO-VHWJNRFISA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.46, ALogP 2.01, HBA 5, HBD 2, PSA 85.25, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@H]1CCCN1)OCCCCCCCCCCCCCC.Cl
InChIKey: JAQIYHHIODKRPM-RKXZMHEPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 580.98, ALogP 9.66, HBA 4, HBD 2, PSA 59.59, QED 0.08
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: OMGPIDRAHNFBAN-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): COc1ccc2nc(N3CCC(C(CC#N)n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)sc2c1
InChIKey: PCOYIUXQMCLNDD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.59, ALogP 4.81, HBA 9, HBD 1, PSA 108.54, QED 0.37
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)cc1.Cl
InChIKey: BLPDEOIUDGKHNQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 520.72, ALogP 4.27, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: YTBDDSDAOSLSRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)o1
InChIKey: ATAVBALWDGSEPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.5, ALogP 3.95, HBA 6, HBD 1, PSA 73.47, QED 0.45
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3c(Cl)cccc32)nc2cc(CN)ccc21
InChIKey: ARWNIFMRUQROEQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.96, ALogP 4.77, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): O=C(O)CCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: YLMGTOBMZQDGOT-MWIANEHASA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.4, ALogP -0.84, HBA 10, HBD 5, PSA 167.39, QED 0.35
Compound (SMILES): Cc1nccc(N2CCCc3nc([C@]4(NC(=O)c5ccc(F)cc5)C[C@@H]4C)ccc32)n1
InChIKey: FOBMFHHWWZOPLN-OWJWWREXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 417.49, ALogP 4.07, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(-n3[se]c4ccc(C(F)(F)F)cc4c3=O)ccc2F)CS1(=O)=O
InChIKey: JICRTTZUUGSTFA-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.38
Compound (SMILES): Cn1cnc2c(-c3nc4c(s3)CCCC4)cccc2c1=O
InChIKey: KTGTZABNRODBKC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.38, ALogP 2.94, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: YSJHXKOMHWRLNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.52, ALogP 4.13, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)c(=O)n2c1
InChIKey: WUTUXJKHUFNADD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.88, HBA 8, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1
InChIKey: QSVIWXYSERMEHD-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.57, ALogP 3.07, HBA 10, HBD 2, PSA 129.98, QED 0.37
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2cnccn2)c2c1CC1CCC2O1
InChIKey: KODPCEVIFQEROT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 393.37, ALogP 2.65, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1cc3ccccc3[nH]1)N(C=O)CC2
InChIKey: KDXYPENLIJGDTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.48, HBA 3, HBD 1, PSA 54.56, QED 0.72
Compound (SMILES): Nc1nc2cc(O[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: ZFKJNZBRQKSTDZ-CSWCESKQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 513.35, ALogP 2.14, HBA 10, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): COC(=O)c1cncc(COc2ccc(Cl)cc2Cl)n1
InChIKey: DAGPPKBHOWTHDZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.14, ALogP 3.15, HBA 5, HBD 0, PSA 61.31, QED 0.81
Compound (SMILES): O=C1Cc2cccc(c2)OCCC/C=C/CCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: RECOJFDNPMLDHZ-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 626.78, ALogP 6.14, HBA 9, HBD 2, PSA 128.22, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCO[C@@H]3c4ccccc4OC[C@H]32)cc1
InChIKey: CTBCYIMBXFMSFW-IFMALSPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(O)c(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: SEAMOYQPPFJZJR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)o3)n2)C[C@@H]1O
InChIKey: CEHPNXFEKRRQBD-HSMVNMDESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.93, ALogP 0.97, HBA 11, HBD 3, PSA 175.46, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C#N
InChIKey: ZONSKPSPIXYLCH-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.59, ALogP 3.96, HBA 5, HBD 2, PSA 115.19, QED 0.54
Compound (SMILES): COc1cnc(-c2cnc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: QXHHHIBRMKQVQZ-TXEJJXNPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 363.39, ALogP 3.58, HBA 6, HBD 0, PSA 56.6, QED 0.58
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2(C)COC2)nn1C1CCCC1
InChIKey: PLYFOTJNSXHQNV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 567.73, ALogP 3.95, HBA 8, HBD 2, PSA 106.95, QED 0.4
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)ccc1O
InChIKey: LKSGRYYSCWTBKQ-CFRMEGHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 2.73, HBA 9, HBD 3, PSA 148.9, QED 0.26
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BVIDZAGIDOQWSF-IGKWTDBASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 504.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.17, QED 0.46
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC[C@@H]3CNCCO3)cc(Cc3ccccc3)n2)nn1
InChIKey: TVDVZLKVJBJRCT-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.49, ALogP 1.58, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: FPOXVKZFXZOQSQ-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.6, ALogP 5.63, HBA 4, HBD 3, PSA 110.52, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(OC(=O)N[C@H]3C[C@@H](N=C=S)C3)cc2)cc1
InChIKey: OZGFFKHCQQAZKB-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.43, ALogP 4.08, HBA 5, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): O/N=C(/NCc1cccc(Cl)c1)c1ccc2occc2c1
InChIKey: IQVFZHXQCCASRO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 4.01, HBA 3, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: FHXKGVZDSDZEEF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 309.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: XMVXGVTWJVDQPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 0.2446 nM (pChEMBL 9.609999656677246)
Descriptors: MW 511.97, ALogP 4.03, HBA 9, HBD 2, PSA 114.91, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO
InChIKey: CLCXWCIEJPJACD-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 assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 485.96, ALogP 3.26, HBA 7, HBD 4, PSA 100.41, QED 0.37
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: INAQUPORVOZIIL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.56, ALogP 4.94, HBA 6, HBD 3, PSA 89, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: WWVRHXIDZPWFOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.48, ALogP 3.85, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)cc1
InChIKey: BWKLCJFFSSCMEY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 492.63, ALogP 6.25, HBA 7, HBD 1, PSA 68.1, QED 0.26
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: PBVUCBTVMSAJGX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.09, ALogP 7.04, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)c1
InChIKey: HAGXXUPZULRDAC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.05, ALogP 5.99, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OCc5cncc(S(C)(=O)=O)c5)c(CN[C@@](C)(CO)C(=O)O)cc4Cl)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O
InChIKey: WEIPLKPBHPNHCD-JIUQEAKESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin)
Measurement: IC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 1122.07
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3CCN(C)[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CEHFZBBVTDMZDR-PWGHIRGTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): Oc1c(CN2CCCCC2)cc(Cn2ncc(-c3ccc(C(F)(F)F)cc3)n2)c2cccnc12
InChIKey: SFIPAPLOBIKDKD-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 assessed as dissociation constant measured by Surface plasmon resonance
Measurement: Kd = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.5, ALogP 5.25, HBA 6, HBD 1, PSA 67.07, QED 0.43
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1
InChIKey: XLYOHELABQVCEL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 321.78, ALogP 2.96, HBA 2, HBD 3, PSA 56.92, QED 0.81
Compound (SMILES): Cc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4cccs4)c3=O)cc2c1
InChIKey: BPYFANKHPVYYMS-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.5, ALogP 3.4, HBA 8, HBD 2, PSA 96.16, QED 0.4
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N(C)S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIKey: SEXHGQMRKQDDEO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.7, ALogP 4.64, HBA 8, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2nc(N)n3nc(Cc4cccnc4)nc3c2-c2ccncn2)c1
InChIKey: KHGDDPYSVZXKSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 405.43, ALogP 2.69, HBA 9, HBD 1, PSA 131.56, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GYESPZCLTZVXQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.25, ALogP 4.87, HBA 4, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIKey: QYANRHQYORHSTP-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 394.52, ALogP 3.48, HBA 3, HBD 1, PSA 69.3, QED 0.73
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1
InChIKey: VNXDUVRKNBLFJL-ZDCRTTOTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 711.87, ALogP 1.97, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccc2ccccc12
InChIKey: YRKOVTCEVBZCGK-ILBGXUMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 416.52, ALogP 4.18, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: QETFAMKONUZFSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)C2)c1O
InChIKey: CQUBXYMWRLKXKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.09, ALogP 4.75, HBA 5, HBD 4, PSA 106.69, QED 0.26
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2F)c2ccccc2O1
InChIKey: XPWOJZMBQCKZCU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 286.31, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): Cn1cc2c(-c3ccc(CN4Cc5sccc5C4=O)c(F)c3)cccc2n1
InChIKey: KOOTVIRLVVYPOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.44, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)cc1
InChIKey: CTKKFZJFLLVSJH-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.34, ALogP 2.65, HBA 4, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): CC(C)Oc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIKey: IFIDULYQQMVRGK-ZMOGYAJESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 447.52, ALogP 3.81, HBA 8, HBD 2, PSA 105.39, QED 0.34
Compound (SMILES): CCOc1ccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)cc1
InChIKey: GEXVRADCLLEROT-WCWDXBQESA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.44, ALogP 5.77, HBA 2, HBD 0, PSA 24.83, QED 0.59
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(F)c1F
InChIKey: ZDIRXTHCIMRDHX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(C4CC4)cc32)cc1
InChIKey: OOCKURIWKBNILJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 336.44, ALogP 4.03, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: ZSZQWDGBZAXLBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.38
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3cnc4c(c3)c(F)cn4C)CC2)cc1
InChIKey: FKYBEMRXGHLJPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.47, ALogP 2.3, HBA 5, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: VUCOUKPEILQGAO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.68, ALogP 7.42, HBA 6, HBD 1, PSA 64.59, QED 0.27
Compound (SMILES): CC(C)CCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: VSAWTEKLWVXVJP-MJGOQNOKSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.3
Compound (SMILES): N#Cc1cccc([C@H]2CN(CC(F)(F)F)CC[C@@H]2Oc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2F)c1
InChIKey: VGEWWSXXSJBTNU-XLIONFOSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 570.52, ALogP 4.97, HBA 6, HBD 1, PSA 95.32, QED 0.32
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC1(F)COC1
InChIKey: JJJTVYOYFYQVHM-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.57, ALogP 4.8, HBA 4, HBD 1, PSA 40.73, QED 0.44
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2)c1
InChIKey: RTWCZUZLWOFTMS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O)N1CCCN(S(=O)(=O)c2ccc3ccncc3c2)CC1
InChIKey: ORJZTSSSSVYQAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 540.51, ALogP 2.2, HBA 10, HBD 2, PSA 184.39, QED 0.17
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: FFGFZIDXGSOSHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.51, ALogP 4.27, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): COc1ncccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: MPIMBXCXLPJLBR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492, ALogP 5.84, HBA 7, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(COc3ccc(F)cc3Cl)C1)C2
InChIKey: ZVKYVUKVPFEZPK-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.79, ALogP 2.2, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5nc(C(C)(C)C)cs5)cc4)c3s2)cn1
InChIKey: NRGCBRZFJNGPBD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.66, ALogP 5.77, HBA 9, HBD 2, PSA 97.62, QED 0.31