lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc2nc(N)sc2c1-3
InChIKey: OGXZFBZWKSYKCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 335.48, ALogP 4.41, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(Cl)c3)CC2)n[nH]1
InChIKey: VFNPFRJQILTIIZ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cc(O)ccc1O
InChIKey: FNJCYDTYVPTGFT-GORDUTHDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.15, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CCCc1cn(CCCc2ccc(OC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: MLWXULKHRVOMIH-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 462.66, ALogP 5.82, HBA 6, HBD 1, PSA 44.01, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(N(C(C(=O)O)c3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZHEFPECDJHKMHP-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 631.73, ALogP 5.85, HBA 7, HBD 1, PSA 127.28, QED 0.19
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12
InChIKey: RADKAGRBIKGFHM-MJGOQNOKSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.4, ALogP 2.16, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4ccccc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: JUEGORAEZRDVPB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.98, ALogP 5.21, HBA 6, HBD 1, PSA 67.45, QED 0.44
Compound (SMILES): CC(C)(CCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)CC(=O)O
InChIKey: AHQNSDADPQIERN-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.52, ALogP 4.39, HBA 4, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WFFRIVNDGHNCSL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.52, ALogP 5.19, HBA 5, HBD 2, PSA 85.83, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)c(F)c3)CCCC2)cc1
InChIKey: GJFJIRFGPIZYOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.37, ALogP 4.41, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cc(CC(C)(C)C(=O)O)on3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ISWGZOZQPRMRJA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 640.53, ALogP 7, HBA 7, HBD 2, PSA 122.39, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1
InChIKey: NTCPUSCJDOSUEX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to CDK8/cyclin C (unknown origin)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 429.57, ALogP 4.51, HBA 5, HBD 3, PSA 97.28, QED 0.59
Compound (SMILES): COc1ccc(CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: DCBRWARWIDLMFD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
InChIKey: NPWQPQJTUFYUPY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 530.6, ALogP 3.2, HBA 9, HBD 1, PSA 119.73, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)c3ccccc23)cc1
InChIKey: YUOBCQLPCYWAEV-NTUHNPAUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 383.43, ALogP 3.75, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: TYKXIBLBQNRTJM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 5.29, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIKey: ILZLUQDILSPWQN-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 = 26.01 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.39, ALogP 3.2, HBA 5, HBD 1, PSA 99.08, QED 0.61
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O
InChIKey: SJQCSSCACGCTEU-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 592.54, ALogP 6.44, HBA 5, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sc(F)cc34)CC2)nc2c(F)cccn12
InChIKey: NUMVELFDJZDMIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.52, ALogP 3.59, HBA 7, HBD 0, PSA 45.78, QED 0.43
Compound (SMILES): c1cn2cc(-c3cnc4nc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: IYHYHWYQMUPPKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(N)cc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: FDTVBJVNYCFVDU-IRJFHVNHSA-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 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.58, ALogP 4.59, HBA 7, HBD 2, PSA 93.37, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)oc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nc23)cc1OC
InChIKey: MLSTXJPMSWRHSX-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 3.84, HBA 6, HBD 1, PSA 76.83, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: SJNWBSBKUSHYSX-HPBDAGMYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.46, ALogP 2.46, HBA 7, HBD 1, PSA 90.45, QED 0.68
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: FPBMEPDXSNHHAK-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.26, ALogP 4.15, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: XZPNEWBDLFUWEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 777.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.68, ALogP 3.41, HBA 5, HBD 1, PSA 107.5, QED 0.35
Compound (SMILES): C=CC(C)(C)c1cc(C(=O)c2c(-c3cc(-c4cc5cc(C(C)(C)C=C)c(O)cc5oc4=O)c(O)cc3O)oc3cc(O)ccc23)c(O)cc1O
InChIKey: HZPWQKKXZSNZJU-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 in human HeLa cells nuclear extract by chemiluminescent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.7, ALogP 8.26, HBA 10, HBD 6, PSA 181.8, QED 0.05
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: MOYSDHLSIFKCBQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 3.77, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(C)c3c2)CC1
InChIKey: OEMNTKPTIVGFFI-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21
InChIKey: AMKLUVRBVSQTDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.53, ALogP 3.33, HBA 6, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: ALLXFBRBVOYKNJ-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.51, ALogP 5.47, HBA 4, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nn3c(=O)[nH]c4ccccc4c3=O)ccc12
InChIKey: UNONXKJUYQUERT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.36, ALogP 1.25, HBA 7, HBD 2, PSA 123.4, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1
InChIKey: CWSQVYFGLYCBFT-OAQYLSRUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 592.55, ALogP 3.76, HBA 5, HBD 2, PSA 127.33, QED 0.39
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2OC[C@H](N(C)C)CO2)c2ccccc12
InChIKey: RXEFDCRIMMUMCM-UYPAYLBCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 498.65, ALogP 3.46, HBA 7, HBD 2, PSA 88.59, QED 0.49
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: AAWWECJHPHXAGX-KSFYIVLOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 579.04, ALogP 5.24, HBA 8, HBD 1, PSA 78.15, QED 0.34
Compound (SMILES): C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: HAMKIEUBXUECIL-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 189.17, ALogP 0.69, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): COc1cc2sc(C(=O)C[C@H](C)C(=O)O)nc2nc1OC
InChIKey: XLORXJTXWZTTNE-LURJTMIESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 2, HBA 7, HBD 1, PSA 98.61, QED 0.81
Compound (SMILES): CCn1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: HVFVQLFPRQYJTR-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) in presence of high ATP
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 456.5, ALogP 3.35, HBA 8, HBD 3, PSA 107.78, QED 0.39
Compound (SMILES): Cc1cn[nH]c1-c1nccc2c(OC(C)C)cc(N3CCOCC3)nc12
InChIKey: SLHNTHKBIFULEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 353.43, ALogP 2.95, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc3ccccc3c2)n[nH]1
InChIKey: WMZMWGPKIHVJKC-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 411.44, ALogP 5.58, HBA 3, HBD 2, PSA 70.91, QED 0.4
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccn1
InChIKey: GDAHMFIDUIIGMC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.46, ALogP 3.1, HBA 5, HBD 2, PSA 107.24, QED 0.8
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(CC(C)C)cc1
InChIKey: DNROIHHTORRBGS-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.61, ALogP 5.43, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: HKKGFCHIHPHJLM-OWZKRDHZSA-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 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 453.54, ALogP 3.08, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2ccnn2C)s1
InChIKey: URQXSAGNGHPINO-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha2 beta1 expressed in CHO cells assessed as reduction in cell adhesion to collagen type 1 incubated for 5 mins by DiOC6 dye based fluorescence microscopy
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.58, ALogP 4.62, HBA 6, HBD 2, PSA 96.33, QED 0.43
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: DPABGJGPKZPZHZ-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 475.59, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CCC(=O)O)c3ccccc23)cc1
InChIKey: PYWHLXAIQCJQKR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.48, ALogP 3.15, HBA 5, HBD 2, PSA 121.21, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1
InChIKey: HZEFCPMPXSPQIF-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCCC(=O)NO)nn4)cn1c23
InChIKey: GPJRXPAGXOISLS-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.65, ALogP 1.82, HBA 11, HBD 3, PSA 146.85, QED 0.17
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIKey: BKHIBYHLBQEIQK-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 503.58, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): CN(C)CCCN(C)c1nc(N(C)CCC#N)c2sccc2n1
InChIKey: JNFSCEZOWFOZJC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.48, ALogP 2.43, HBA 7, HBD 0, PSA 59.29, QED 0.74
Compound (SMILES): CS/C(=N/CC[N+]1(C)CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.[I-]
InChIKey: GSDLTHVBTICDMG-BBCFSJFZSA-M
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.64, ALogP 3.72, HBA 5, HBD 0, PSA 41.38, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: ILEMDYAOQSJQLH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 175.59 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.41, ALogP 3, HBA 8, HBD 3, PSA 126.93, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C(CO)C1
InChIKey: FYSGZYZCXVSHCS-UXMRNZNESA-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 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 542.68, ALogP 2.86, HBA 8, HBD 1, PSA 85.27, QED 0.46
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cn[nH]c3)nccc12
InChIKey: OTEHFXVLXYAOGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.4, ALogP 2.64, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2o1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: WDFCGEVXWFPWRD-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 342.35, ALogP 4.31, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)nn1
InChIKey: MNDUVRUPJAVINM-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.35, ALogP 4.05, HBA 10, HBD 1, PSA 116.94, QED 0.34
Compound (SMILES): CC#CCN1C(N2CCC[C@H](N)C2)=NC2C1C(=O)N(C(C)c1nc(C)c3ccccc3n1)C(=O)N2C
InChIKey: QNRDPMGJPMFAOK-ZLCZFACBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.6, ALogP 1.71, HBA 8, HBD 1, PSA 111.26, QED 0.65
Compound (SMILES): FC(F)(F)c1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: DELIHZQMIGWCMS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.48, ALogP 6.64, HBA 7, HBD 1, PSA 59.93, QED 0.36
Compound (SMILES): C#Cc1cccc(NCC(O)c2cccc(OC(=O)N(C)C)c2)c1.Cl
InChIKey: FYFTWWWMIYITQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.38, ALogP 2.87, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NCCN2CCOCC2)C2CC2)cc1
InChIKey: YFFZTGPRPKNPJI-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 488.65, ALogP 1.32, HBA 7, HBD 3, PSA 108.13, QED 0.39
Compound (SMILES): CN[C@H]1CCN(c2nc(N(C)CCC#N)c3sccc3n2)C[C@H]1F
InChIKey: HMVNYEPSKJGOHX-NEPJUHHUSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.18, HBA 7, HBD 1, PSA 68.08, QED 0.89
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)NC(C)C)C4)cc(C)nn23)cc1OC
InChIKey: AQLVPZIASAVNOI-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.56, ALogP 3.32, HBA 7, HBD 2, PSA 93.02, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cncnc2)cc1
InChIKey: GZEQXASAMWCLLQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.34, ALogP 2.5, HBA 7, HBD 0, PSA 90.63, QED 0.48
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1nc(C(F)(F)F)co1
InChIKey: FAYKWAQYWCIDKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full-length human sEH (1 to 555 residues) expressed in Escherichia coli BL21 (DE3) using PHOME as substrate preincubated for 45 mins followed by substrate addition and measured after 45 mins by fluorescence based method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 390.36, ALogP 4.84, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JMHICGAEAVPXNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 224.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.39, ALogP 1.57, HBA 5, HBD 2, PSA 115.33, QED 0.45
Compound (SMILES): CC(C)N1CCC(n2cc(-c3cncc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)cn2)CC1
InChIKey: YJJZLESWLQVQSX-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.41, ALogP 6.58, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: RFTPQFLCCGXKCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 854.96, ALogP 7.06, HBA 10, HBD 2, PSA 148.24, QED 0.06
Compound (SMILES): COC(=O)C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HHVOOJDLCVOLKI-UHFFFAOYSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.51, ALogP 4.95, HBA 3, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: XHGXIKSQWVXDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 476.97, ALogP 3.67, HBA 8, HBD 2, PSA 118.12, QED 0.29
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)OCC1CCNCC1
InChIKey: QCYOIEZHUQHFEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 397.28, ALogP 5.35, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): Cc1ncn(CC(F)(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: KGZLHWGGUYHDAW-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.45, ALogP 5.04, HBA 4, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: XOIHZLRGDVDAIX-PXJZQJOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 571.77, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.22
Compound (SMILES): O=C1CSC(c2ccccc2Cl)N1c1nnc(S)s1
InChIKey: ABOJHPGGUTUJOW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.86, ALogP 3.26, HBA 6, HBD 1, PSA 46.09, QED 0.68
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cc(CC(C)(C)C(=O)O)ncn3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MNUCRODXGZMPCU-ZDUSSCGKSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 651.56, ALogP 6.8, HBA 7, HBD 2, PSA 122.14, QED 0.25
Compound (SMILES): CC(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C(C)C)CC3)c1
InChIKey: RFMIGYHSIIZSAB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.68, ALogP 5.19, HBA 7, HBD 3, PSA 108.06, QED 0.25
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: QPALVJQDBXPXGO-BAUWWDCUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 314.43, ALogP 3.22, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Clc1nc2ccccc2c2nnc(/N=C/c3ccco3)n12
InChIKey: ILBWRMNLPWIYND-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 297.71, ALogP 3.27, HBA 6, HBD 0, PSA 68.58, QED 0.42
Compound (SMILES): Cc1ccc2c(n1)N(CC(=O)Nc1ccc3c(c1)OCO3)CC(c1nc(-c3cccc(F)c3)no1)C2=O
InChIKey: LKZMZMBQKWDWEX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 501.47, ALogP 3.73, HBA 9, HBD 1, PSA 119.68, QED 0.44
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)CCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1
InChIKey: ZOMYHORNQJUIAU-KTKRTIGZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 737.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 763.1, ALogP 8.59, HBA 6, HBD 2, PSA 125.95, QED 0.05
Compound (SMILES): CCNC(=O)Nc1cnnc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1
InChIKey: OXNNEMDLTGEMOR-IBGZPJMESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [3H] C8 from human integrin alphavbeta1 incubated for 6 hrs by competition binding assay
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 502.36, ALogP 4.02, HBA 5, HBD 4, PSA 133.31, QED 0.37
Compound (SMILES): COc1ccc(CCC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: OIDAYKYKCHRSFN-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 = 0.04898 nM (pChEMBL 10.3100004196167)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: USBFQUGFJGOCIT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 610.15, ALogP 6.86, HBA 7, HBD 0, PSA 67.19, QED 0.21
Compound (SMILES): NCCCCn1cc(-c2ccc3cc[nH]c3c2)c(C(F)(F)F)n1
InChIKey: GULJJWADLHGCCM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 322.33, ALogP 3.79, HBA 3, HBD 2, PSA 59.63, QED 0.7
Compound (SMILES): COc1c(O)c([C@@H]2CCC(=O)N2)c(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: NNFCXXSCWRAKDD-AAEUAGOBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.37, ALogP 2.47, HBA 7, HBD 4, PSA 125.32, QED 0.64
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)c2nc3ccccc3s2)cc(OC)c1OC
InChIKey: QLWKVOWKYWURTF-LDLYASANSA-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 509.63, ALogP 4.32, HBA 8, HBD 1, PSA 89.99, QED 0.45
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: WWPZOAXWLIHTAM-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.45, ALogP 4.31, HBA 5, HBD 2, PSA 104.58, QED 0.59
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCN(C)C(=O)c1ccc3c(c1)N2CCO3
InChIKey: MGZZVAPSKBKDDL-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.45, ALogP 1.45, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCOCC2)cc1)c1ccccc1
InChIKey: WWQLGPMYEWKUPS-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 548.64, ALogP 5.34, HBA 7, HBD 2, PSA 84.83, QED 0.24
Compound (SMILES): COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: NXVBLFLXCQUOFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.61, ALogP 4.23, HBA 8, HBD 2, PSA 78.68, QED 0.34
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)c1ccccc1
InChIKey: MLZVMIFEEPKQPT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: QJAYBLLINQDMLE-HBTQWPHPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 2108.41
Compound (SMILES): NC(=O)[C@@H]1c2ccccc2CCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: SLWVDPCBVAAQJD-ICSRJNTNSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.5, ALogP 2.35, HBA 5, HBD 2, PSA 118.53, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN2CCOCC2)CC1
InChIKey: SOTRSOZSYPDNSB-UAPYVXQJSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.49, ALogP 5.79, HBA 8, HBD 2, PSA 96.81, QED 0.35
Compound (SMILES): C[C@@H]1CN(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C2CC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1
InChIKey: ROHQLGODPGKDFI-BTZRARBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.65, ALogP 1.56, HBA 8, HBD 2, PSA 142.32, QED 0.3
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: PGKJMHBBGIMTIG-QORCZRPOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 825.61, ALogP 1.34, HBA 8, HBD 9, PSA 277.63, QED 0.06
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCCOc4cc(=O)oc5ccccc45)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: ACDPJDISLTXCFN-VLCRHTCISA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 509.52, ALogP 1.47, HBA 11, HBD 2, PSA 154.47, QED 0.25
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1CC(C)C
InChIKey: CGMHWFIVPCMBJJ-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 542.68, ALogP 4.27, HBA 7, HBD 3, PSA 131.78, QED 0.32
Compound (SMILES): C#CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: AZJIUEUTLZHHFL-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 324.38, ALogP 1.53, HBA 3, HBD 3, PSA 91.22, QED 0.75