lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(CCN)c(=O)n(C3CC3)c12
InChIKey: BUDLPNNHCWMZNU-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 375.45, ALogP 0.69, HBA 7, HBD 2, PSA 99.28, QED 0.8
Compound (SMILES): CC(Oc1cc(-c2c[nH]c3cccnc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: CMUZKCFLGNVGMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 9963 nM (pChEMBL 5)
Descriptors: MW 382.83, ALogP 5.14, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XKXKEJGUONTNBW-RBUKOAKNSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of full-length C-terminal His6 tagged TVMV-pFBgate fused human DGKalpha expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.57, ALogP 4.77, HBA 6, HBD 0, PSA 65.16, QED 0.4
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(Oc2ccc(C(=O)O)cc2)cc1
InChIKey: MPJNALWNYPPPHW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.47, ALogP 6.53, HBA 5, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: YUFVQEHKXVADND-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): O=C(CC1CCOCC1)N1CCC(c2ccc(OCc3ccccc3)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: SEKVPNYZDHZAOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 537.65, ALogP 5.12, HBA 5, HBD 0, PSA 72.91, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ncco1
InChIKey: NRGKDXZOEMTKKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): COc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: CGAOUCZITPFFDG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): O=C(NC12CC3CC(C1)C(=O)C(C3)C2)NC12CC3CC(C1)C(=O)C(C3)C2
InChIKey: XNHXFTNBQCLCDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.47, ALogP 2.58, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CYDKNIXPLNLCDD-DQXHVOOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 40.57 nM (pChEMBL 7.389999866485596)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(-c2cn(CCCCc3ccccc3)cc2-c2ccccc2)n[nH]1
InChIKey: IWJRFDORFMVHDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 413.52, ALogP 5.74, HBA 4, HBD 1, PSA 59.91, QED 0.28
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(Br)c2)cc(OC)c1OC
InChIKey: CUXPWEABTKVJSK-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 546.46, ALogP 4.23, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCC2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: PMWASGUBMYOQNJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 3.92, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): c1nc(N2CCCC2)c2cc[nH]c2n1
InChIKey: IWEVZVZLDUSNNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 188.23, ALogP 1.56, HBA 3, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@H]4C[C@@H]3CO4)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: AHAHCYJWKPEBTM-LNIQNIIESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 668.85, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(O)cc2)c2c(O)cc(O)cc2O1
InChIKey: YFBYVGLTPVOMJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.26, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1
InChIKey: BHHCXBBHBIOVSJ-NRFANRHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 530.68, ALogP 2.84, HBA 8, HBD 1, PSA 93.72, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: JRMHUYUPXMIDSI-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.38, ALogP 3.41, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): COc1cccc(Cn2ncc3cc(-c4ccc5[nH]ncc5c4)ccc3c2=O)c1
InChIKey: IWPAOEBVWYFVID-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 4, HBA 5, HBD 1, PSA 72.8, QED 0.51
Compound (SMILES): COc1cccc(OC)c1-c1nnc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: BRILYJHDVXMSFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): CC1(C)CN2CCNCc3cccc1c32
InChIKey: UKKSDFNDZYJWOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 202.3, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIKey: NWSZMBDPBUPCIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.5, ALogP 4.8, HBA 6, HBD 1, PSA 77.52, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NGYTVGZBYNYOFO-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 incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.28, ALogP 1.52, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(OC(F)F)n1
InChIKey: VKPWNLRKQNERBS-DLFZDVPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 592.6, ALogP 4.82, HBA 10, HBD 1, PSA 119.19, QED 0.26
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: RGOHOPLUXSFRQA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.29, ALogP 2.93, HBA 3, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3COC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: JXEOFPHTYMXJHK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.97, ALogP 2.86, HBA 8, HBD 0, PSA 88.12, QED 0.41
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: GNEIAVSENMALRU-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): COCCNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: OWXDHAZXTAKQHA-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 542.72, ALogP 4.83, HBA 7, HBD 2, PSA 103.71, QED 0.31
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCCc1ccccc1
InChIKey: OOPNEZHNVRIQLL-UNTBIKODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.28, ALogP 3.61, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): O=C(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: MBEOKTTWXVWRIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.6, ALogP 4.41, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)cc1
InChIKey: RIQZJGHULKQNBC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.48, ALogP 4.05, HBA 4, HBD 1, PSA 75.43, QED 0.51
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@@H]2CC[C@H](NS(N)(=O)=O)[C@@H]2C1
InChIKey: RYJYBNIQBMJTFO-QRVBRYPASA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 362.54, ALogP 4, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): CCOCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)C
InChIKey: VKGYJTKACRVLNG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.84, ALogP 4.01, HBA 5, HBD 1, PSA 65.96, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@H]12
InChIKey: FVSCAEXXKFZQAE-CAIJUHLFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.39
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(F)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: GVCRMZAQTVDYHO-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.61, ALogP 6.14, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: CTYFRFNCCUAYJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.82, ALogP 4.83, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YKLJYLPKHJYYNK-JIXIRIEGSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of sirtuin 6 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 712.93, ALogP 1.22, HBA 9, HBD 8, PSA 240.49, QED 0.06
Compound (SMILES): Cc1c(C(=O)O)ccn1-c1ccccc1
InChIKey: ZEPJBJJWMZRTFB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 201.22, ALogP 2.48, HBA 2, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCNCC1
InChIKey: SIIDKGRIUODLBT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.32, ALogP 3.9, HBA 7, HBD 2, PSA 87.58, QED 0.59
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIKey: AVURAPCJQDDGMZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 500.71, ALogP 6.41, HBA 5, HBD 1, PSA 47.94, QED 0.31
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC#N)CC3)c12
InChIKey: ZPCWQNHNXIMUEY-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.34, ALogP 2.75, HBA 3, HBD 2, PSA 85.33, QED 0.88
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCN3CCOCC3)c2)n1
InChIKey: FOZHPNQPNMFWAV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 597.75, ALogP 2.12, HBA 12, HBD 3, PSA 137.08, QED 0.28
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(F)F)n1
InChIKey: IKLRGVKRRJLVGZ-DLFZDVPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 596.61, ALogP 5.24, HBA 9, HBD 1, PSA 109.96, QED 0.23
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cc(F)cc(F)c2)ncn1
InChIKey: AXUCGPSYXKJACT-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3ncn(CCC(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: LTEHPHIMIGGDDB-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) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.95, ALogP 2.94, HBA 8, HBD 2, PSA 146.27, QED 0.36
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RCYYVGFZXIAMRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 443.51, ALogP 2.55, HBA 8, HBD 2, PSA 110.55, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCOCC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KQCTYKLPOJQIET-ZCYQVOJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 518.66, ALogP 5.54, HBA 6, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): Cl.N[C@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: AJPOQCKXHQVUMS-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.34, ALogP 1.8, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N21
InChIKey: MSJBTEJXCBLQIY-FKBYEOEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.51, ALogP 3.75, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): CC1=CC(=O)C(C2CCCCC2)=C/C1=N\OS(=O)(=O)c1ccccc1
InChIKey: RSMZOLWJZGIWOV-CZIZESTLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) assessed as induction of beta-arrestin 2 recruitment
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 359.45, ALogP 3.78, HBA 5, HBD 0, PSA 72.8, QED 0.61
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2cn3ccccc3n2)cc(OC)c1OC
InChIKey: QFNLHHCMQDABJU-ZKTXZKFHSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.57, ALogP 3.68, HBA 7, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): CCN(CCCCCCC1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: CTLAKBHZXPCHKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 454.61, ALogP 5.45, HBA 6, HBD 0, PSA 51.24, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(CCO)CC1
InChIKey: POQLRKSLTYGRCZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.55, ALogP 2.68, HBA 9, HBD 3, PSA 106.09, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: AGKIKRKIENRLEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc(OC)c1OC
InChIKey: FTBXDXCAKCYHJU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.5, ALogP 2.55, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ncc23)c1=O
InChIKey: WISYRHSUDKFGQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.39, ALogP 1.02, HBA 5, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTUVDDUKYAUHAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 571.73, ALogP 3.7, HBA 7, HBD 3, PSA 125.59, QED 0.28
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)CC2)C1=O
InChIKey: BUIWZGNMNJUICS-HHHXNRCGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 580.13, ALogP 3.43, HBA 5, HBD 2, PSA 102.06, QED 0.52
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2occc(=O)c2c1
InChIKey: TXLBFQHEPDIRBD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using NADH and pyruvate by microplate reader based assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 361.36, ALogP 2.78, HBA 5, HBD 1, PSA 91.18, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(C)S(=O)(=O)c1ccccc1)C2
InChIKey: YLVOQJNHMWAQIM-SPIKSXOZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 548.66, ALogP 4.33, HBA 6, HBD 0, PSA 89.29, QED 0.41
Compound (SMILES): CCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: NKUIPHUBNFPHOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 517.59, ALogP 8.48, HBA 2, HBD 1, PSA 40.54, QED 0.28
Compound (SMILES): [O-][S+](CCCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: TXSJWICWXOJGLH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.67, ALogP 5.44, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccccc3Cl)s2)cc1
InChIKey: BDCPVRSXQBDQTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 11830 nM (pChEMBL 4.929999828338623)
Descriptors: MW 541.1, ALogP 4.1, HBA 9, HBD 1, PSA 109.33, QED 0.35
Compound (SMILES): CS(=O)(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: ZBIVDOJYQHNICX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 498.81, ALogP 3.32, HBA 7, HBD 2, PSA 118.36, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCC(N(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KIHNNQQNYQLDGM-SPMFWHBPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: QVTPZWUJXJDSML-ZTCOLXNVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.63, ALogP 3.71, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): O=C1CC(S)C(=O)N1c1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: VVCFGVPASMAVOL-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 325.69, ALogP 2.8, HBA 4, HBD 1, PSA 46.61, QED 0.67
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: SBPJVQCWJGVIKJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 880.21, ALogP 9.52, HBA 8, HBD 3, PSA 106.02, QED 0.03
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc2c(c1)OCCO2
InChIKey: LRACHUIAJOLOFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.32, ALogP 1.65, HBA 5, HBD 1, PSA 77.52, QED 0.93
Compound (SMILES): CNS(=O)(=O)c1cc(N2CCOc3ccc(C(=O)N(C)C)cc32)cnc1OC
InChIKey: ZMQFGWKZCPLZAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.46, ALogP 1.23, HBA 7, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Br)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: HGBBULZWSMPLNN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 594.54, ALogP 7.22, HBA 2, HBD 5, PSA 84.74, QED 0.11
Compound (SMILES): CNC(=O)c1cc(C(=O)NC(C)C)cn(Cc2ccccc2)c1=O
InChIKey: AHAQFZBVHBOHFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.38, ALogP 1.39, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): COc1ccccc1C1CCN(C(=O)N[C@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIKey: CVPWNBYUSUFFDB-AJQTZOPKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 829.63, ALogP 4.78, HBA 8, HBD 4, PSA 153.36, QED 0.18
Compound (SMILES): CC(Oc1cc(-c2c[nH]c3ccncc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: DYHITZUABKWZGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 382.83, ALogP 5.14, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@@H](O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: JPHLDDSUSRNDBV-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): Cc1c(C(=O)N/N=C\c2ccc(O)cc2O)oc2cccc(O)c12
InChIKey: PUQINIYVPDTKEP-LSCVHKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 326.31, ALogP 2.62, HBA 6, HBD 4, PSA 115.29, QED 0.44
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc2c1
InChIKey: XRRGXLPXVXJOOD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.46, ALogP 3.03, HBA 6, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): COC(=O)C1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
InChIKey: NUOMVFPVKSHIDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.43, ALogP 2.45, HBA 7, HBD 0, PSA 81.5, QED 0.47
Compound (SMILES): CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccc(-c3nn[nH]n3)cc2)n1
InChIKey: SYFLGRBSBZONAM-DZKIICNBSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.58, ALogP -0.3, HBA 10, HBD 4, PSA 195.27, QED 0.32
Compound (SMILES): NC(=O)c1c(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIKey: OXIFEYAHAHIJSD-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization competition binding assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 483.41, ALogP 4.53, HBA 4, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): CC(NC(=O)c1ncc2ccccc2c1O)c1ccc(F)cc1
InChIKey: OEPQKYNULZJYKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.33, ALogP 3.57, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: LAMJXOFHPBRJAL-OEAKJJBVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.41, ALogP 3.91, HBA 4, HBD 2, PSA 79.37, QED 0.4
Compound (SMILES): CC(C)c1cc(CCOc2c(Cl)cccc2C(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: HMEJIACTKDVITD-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.95, ALogP 5.84, HBA 4, HBD 2, PSA 81.78, QED 0.47
Compound (SMILES): Cc1c(C(=O)N/N=C\c2cc(Cl)cc(Cl)c2O)oc2cccc(O)c12
InChIKey: IXDLGSOYWMBVPK-SCDVKCJHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.2, ALogP 4.22, HBA 5, HBD 3, PSA 95.06, QED 0.47
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2ccnc(OC)c2OC)cc(N(C)C)n1
InChIKey: SENYVZCRVBCRPG-AKGWNBJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 586.69, ALogP 3.97, HBA 11, HBD 1, PSA 126.09, QED 0.26
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCNC(=O)C1
InChIKey: DYCSAVIFWHCIDK-SSUZPHGLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 270.38, ALogP 2.35, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(CCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO.O=C(O)C(F)(F)F
InChIKey: RTKUJNADWURTBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.42, ALogP 3.35, HBA 6, HBD 4, PSA 124.44, QED 0.19
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: RFSJIVBBIXHJJU-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)O
InChIKey: OHQNDWYCWWSAOL-TXEJJXNPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.47, ALogP 3.68, HBA 7, HBD 1, PSA 84.78, QED 0.72
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(CNS(C)(=O)=O)c1
InChIKey: DHFYDXZDHREPQP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.87, ALogP 2.68, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2cc(C)cc(C)c2)nn1
InChIKey: IPOCWVVOZSPSCW-DYKKLLCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 6334.8 nM (pChEMBL 5.199999809265137)
Descriptors: MW 533.76, ALogP 7.14, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(CCCCCCN(C)Cc1ccccc1)OC2=O
InChIKey: UNBKKQWCMJPPGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.52, ALogP 5, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)(CCc1ccccc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: VPBUMKXQTUQCID-FERBBOLQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 370.45, ALogP 2.76, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(Cl)cc1
InChIKey: SPXARAJNBIZKNG-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 152.78 nM (pChEMBL 6.820000171661377)
Descriptors: MW 530.18, ALogP 7.35, HBA 4, HBD 2, PSA 62.72, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: WZMJGIUVASCYEV-ZTCOLXNVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.64, ALogP 4.55, HBA 5, HBD 3, PSA 100.35, QED 0.46
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2ccc(F)cc2)N1
InChIKey: IVTCKPKTPWLULG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 360.39, ALogP 2.12, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CCCCNC(=O)C([C@H]1O[C@@H]1c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: ZPVAFIXPBFTUNS-KPRFIHOGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 18450 nM (pChEMBL 4.730000019073486)
Descriptors: MW 442.56, ALogP 4.75, HBA 3, HBD 1, PSA 61.94, QED 0.36
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1nccs1)NO
InChIKey: OWXUKRGIKFBFAP-CABCVRRESA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 420.54, ALogP 2.55, HBA 6, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): Cn1c(-c2nc(C3CCC3)cn2CCOc2ccc(OC3CCCNCC3)cc2)cc2sccc21
InChIKey: HZFDZASBTWMTCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 490.67, ALogP 5.97, HBA 7, HBD 1, PSA 53.24, QED 0.33
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4cc(F)ccc4F)nc3c2)cc1
InChIKey: LZNVSDNSILAJKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.45, ALogP 5.44, HBA 4, HBD 1, PSA 63.83, QED 0.38
Compound (SMILES): C[C@H]1C(=O)C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: OICMFBDCWQJWSR-YJCOFZCGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.51, ALogP 4.77, HBA 5, HBD 0, PSA 79.53, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)(F)F)c1)C(F)(F)F
InChIKey: NKLHBPKEVQWVHW-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 572.59, ALogP 6.05, HBA 5, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12
InChIKey: VOKULIPOWQVFNM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 478.5, ALogP 3.43, HBA 6, HBD 4, PSA 141.86, QED 0.27
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4cccc(Cl)n4)C3)c(N)c21
InChIKey: ZTIMQXVUJPPYKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 4499 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.81, ALogP 1.22, HBA 7, HBD 2, PSA 101.96, QED 0.54
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: AEZZJXJIJFSUEM-JOCHJYFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.47, ALogP 2.86, HBA 8, HBD 0, PSA 90.96, QED 0.47