lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1
InChIKey: CCCDVISPDWKGMO-HMXCVIKNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.61, ALogP 3.83, HBA 8, HBD 2, PSA 117.79, QED 0.5
Compound (SMILES): CN1C(=O)C(=Cc2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=O
InChIKey: UNJOGMGWOARMQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.33, ALogP -0.23, HBA 5, HBD 1, PSA 117.85, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
InChIKey: PSNSGPNLXRHGNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.99, ALogP 5.11, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SVJFIIMJBUFFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.56, ALogP 2.19, HBA 6, HBD 2, PSA 144.07, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc(F)c4)s3)cc2)S1
InChIKey: BNJDDKSLIMNHDY-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.55, ALogP 4.55, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): COc1cc(F)c(C[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: AZMQQCIGTTTZFN-KXAYYLFYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.69, ALogP 5.11, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)N2CCCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)C2)C1
InChIKey: MJRBJLKUAJEHFJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 614.18, ALogP 5.93, HBA 6, HBD 0, PSA 88.62, QED 0.39
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: HFSVXODZAAUHDB-RTHCMUBDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 677.71, ALogP 5.01, HBA 10, HBD 1, PSA 167.21, QED 0.21
Compound (SMILES): Cc1c(-c2cnccc2-c2ccnc3nc[nH]c23)cnn1C
InChIKey: DSVKZOVDHNIOHU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.33, ALogP 2.73, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: UINWWPHJAVCNLC-ZFWWWQNUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.94, ALogP 2.54, HBA 8, HBD 2, PSA 112.68, QED 0.53
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4[nH]ccc4c3)nn2)cc1F
InChIKey: ILZLHRPSXOFONV-VASSOYJASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 10.49 nM (pChEMBL 7.980000019073486)
Descriptors: MW 365.39, ALogP 3.67, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1
InChIKey: GTWRWHMQOOFTBZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.6, ALogP 4.33, HBA 7, HBD 2, PSA 122.79, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H](C)O
InChIKey: QPXLZMVVZPIUBO-FLJYCKBPSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.54, ALogP 4.07, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(F)c4)c3c2)c1
InChIKey: WEZVKEITIKLEOX-QFIPXVFZSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.51, ALogP 4.92, HBA 4, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1C
InChIKey: PXFZECOLQARHSM-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 3.8, HBA 5, HBD 2, PSA 109.77, QED 0.55
Compound (SMILES): COc1ccccc1C1OCCN(CC(=O)N2CCC(C(=O)O)CC2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: NSBKQRPGUKOXBV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 614.14, ALogP 4.39, HBA 6, HBD 1, PSA 116.69, QED 0.48
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1ccc2cc(C(F)(F)F)ccc2n1
InChIKey: OBLGCRAVDQQDKQ-VQXUIWRGSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 512.41, ALogP 5.02, HBA 6, HBD 1, PSA 90.14, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
InChIKey: BVYHPOOHCNGKQT-PTIQPMLFSA-N
Target: Monofunctional C1-tetrahydrofolate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UB35
Assay: Binding affinity to FTHFS (unknown origin) expressed in Escherichia coli BL21 (DE3) using IPTG as substrate assessed as dissociation constant by MST assay
Measurement: Kd = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 2185.72
Compound (SMILES): CN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCC(F)(F)F)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
InChIKey: KLHLSKWJVKEYCK-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Binding affinity to CM5 sensor chip immobilized human recombinant TMPRSS2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 18930 nM (pChEMBL 4.71999979019165)
Descriptors: MW 534.46, ALogP 4.94, HBA 6, HBD 1, PSA 87.95, QED 0.28
Compound (SMILES): COc1ccccc1C1=Nn2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)nnc2SC1
InChIKey: FVRCIDOILZVWPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 2 mins by fluorescence based analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.42, ALogP 6.29, HBA 7, HBD 1, PSA 64.33, QED 0.34
Compound (SMILES): NCC(=O)NCCCCCCn1cc(-c2ccccc2)cn1
InChIKey: HYBCPMVURBJLFA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: OJXFDMFXQLTAAE-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.61, ALogP 4.11, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): Cc1ccc(N(C)C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)c1
InChIKey: MHXMUAHIIDIOCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using STK-substrate biotin as substrate by TR-FRET assay
Measurement: EC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.42, ALogP 4.04, HBA 5, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c2ncn(C(C)C)c2n1
InChIKey: WKFFSBIHJSFZMR-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.52, ALogP 4.36, HBA 7, HBD 3, PSA 87.89, QED 0.4
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: KQZCTQLSBJBYEA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: UEFBECCKJTVZES-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.48, ALogP 3.31, HBA 10, HBD 1, PSA 114.01, QED 0.5
Compound (SMILES): COc1cc(F)c(-c2ncc(C(=O)O)s2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: CAGBPPNDVSTHBN-NJEWNWGJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 639.61, ALogP 4.51, HBA 8, HBD 3, PSA 151.76, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3CC[C@@H]2C3)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: RUOOPCGDTPSIEK-WGDHNJGHSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 600.74, ALogP 0.63, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3cccc(C4CC4)c23)C1=O
InChIKey: WMJIWSOYOQMSGT-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.31, ALogP 3.17, HBA 5, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): Clc1cccc(Sc2nc3ccccc3[nH]2)c1
InChIKey: XYIMPWABUKOKTH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 26550 nM (pChEMBL 4.579999923706055)
Descriptors: MW 260.75, ALogP 4.37, HBA 2, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1
InChIKey: UEMPFKOYBHCUIG-QVIWBNHYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.69, ALogP 3.64, HBA 8, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: KDMKQNJDFWYSKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 553.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2ncccn2)c1
InChIKey: LFNWKVDEJDLFQB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.52, ALogP 4.63, HBA 5, HBD 2, PSA 93.21, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(C(F)(F)F)cn2)c2c(N)ncnc21
InChIKey: GZHISBWYDUELRD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 using myelin basic protein as substrate measured after 120 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@@H](c3ccc4ccccc4c3)C3CC3)n3nc(C4CC4)nc3n2)CC1
InChIKey: ITLLIPOVVRFJCE-AREMUKBSSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 481.6, ALogP 4.39, HBA 7, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCCC1
InChIKey: FEBQEFAGSYHYNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.39, ALogP 2.12, HBA 7, HBD 2, PSA 111.86, QED 0.75
Compound (SMILES): CC(C)(Sc1nc2c(c(Nc3ccc(C4CC4)c4ccccc34)n1)CCC2)C(=O)O
InChIKey: ZYQIWPSQXMRRHJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.55, ALogP 5.69, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3cccnc3)cc2)C(=O)N1
InChIKey: HKAYEGHIPRUYQN-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.35, ALogP 1.97, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Cl)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ORZUFNOOMDCXOS-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1[S+]2[O-])c1c(-c2ccc(Br)cc2)nc2ccccn12
InChIKey: ZERRBHXDWBBQHO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514.4, ALogP 6.22, HBA 5, HBD 1, PSA 69.46, QED 0.23
Compound (SMILES): CC(=O)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: POJHTBPZGFZWSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.38, ALogP 4.3, HBA 4, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): CCOc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: DDLUWDDOVUWIEF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.41, ALogP 4.47, HBA 5, HBD 2, PSA 67.51, QED 0.72
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-NXEZZACHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT by spectrophotometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(C#CCCCC)[nH]c2n1
InChIKey: QXPPDPKGXVORGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 295.39, ALogP 3.02, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): CC1(C)Cc2c(c3cc(F)ccc3n2Cc2ccc(C(=O)NO)cc2)C(=O)C1CN1CCOCC1
InChIKey: YDRUSAYWVUVFBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 479.55, ALogP 3.66, HBA 6, HBD 2, PSA 83.8, QED 0.43
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1
InChIKey: BYBBYHOJMDYCAU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Negative allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.66, ALogP 3.7, HBA 9, HBD 1, PSA 101.4, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVIADIKKTBFNCC-SVMMDPMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 4528 nM (pChEMBL 5.340000152587891)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: GYEYLEAIHUJSHB-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 721.18, ALogP 5.48, HBA 11, HBD 3, PSA 148.64, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CC(N4CCCC4c4ccccc4C4CC4)C3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FUPPZJBPDAYDPY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 7143 nM (pChEMBL 5.150000095367432)
Descriptors: MW 868.03, ALogP 8.79, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): CC(C)N1Cc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2C1=O
InChIKey: RLUATNYPAIKKBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 25.05 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.5, ALogP 4.29, HBA 6, HBD 0, PSA 76.28, QED 0.42
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: JHZJBMRRFXYWAC-MEFIJNBOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 833.94, ALogP 5.43, HBA 11, HBD 1, PSA 145.98, QED 0.23
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc([S+]([O-])CC(=O)OCC(F)(F)F)c([N+](=O)[O-])c2)CCN1c1cccc(Cl)c1
InChIKey: ONUWEQQCSQPZPL-NWAYQTQBSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.94, ALogP 3.81, HBA 7, HBD 0, PSA 116.05, QED 0.22
Compound (SMILES): O=C(CCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: QHCZQBPIZLCCPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.75, ALogP 6.98, HBA 7, HBD 3, PSA 99.1, QED 0.07
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: GAGGOXHFASXHPU-JWGURIENSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.53, ALogP 3.23, HBA 5, HBD 1, PSA 96.07, QED 0.61
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCN(C)CC1
InChIKey: SXJUOXGMVHMMOM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.63, ALogP 4.71, HBA 7, HBD 2, PSA 70.38, QED 0.56
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncsc6c5)n4n3)cc21
InChIKey: JAJAOCPPGWZCKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 413.46, ALogP 3.96, HBA 8, HBD 0, PSA 82.27, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QPAVDBKPIQERNE-UJIQNNOBSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3186.68
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: LFZSIMYZENEGOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCCC3)cc2)s1
InChIKey: PKUGSZYKMUNMDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT induced androgen receptor transcription in human LNCaP cells cotransfected with PSA-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.58, ALogP 4.18, HBA 6, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)cc2nc1N
InChIKey: XXASQJVMNIVNCI-ORAYPTAESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.45, ALogP 4.07, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccoc3)n2n1)c1ccccc1
InChIKey: YHHYSPIBITYYDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.31, ALogP 3.24, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): CCOc1ccc(NS(=O)(=O)CC)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: BBEIGFYYHMFCCU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.46, HBA 6, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-DNVCBOLYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)CC(C)C)ncc1-c1ccnc2[nH]ccc12
InChIKey: JILMZTCHQXXLOV-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.43, ALogP 3.25, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): C#CCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: OAQBMRDGOXAQTK-SFTDATJTSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.62, ALogP 3.82, HBA 5, HBD 0, PSA 63.68, QED 0.21
Compound (SMILES): O=C(Nc1ccc(O)cc1C(=O)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1)c1ccccc1
InChIKey: AXXHBSAVNVDWSU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 591.66, ALogP 7.3, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1F
InChIKey: NKFUIMGRUNQWSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.37, ALogP 5.19, HBA 4, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: CJLIZQYPXHQZRK-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.51, ALogP 3.06, HBA 7, HBD 2, PSA 96.39, QED 0.62
Compound (SMILES): COc1cc(C)ccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: WFWIUENHOXWQHB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.47, ALogP 5.89, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1cc(F)cc(F)c1
InChIKey: XDCGHMJGLRWJNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.4, ALogP 4.51, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3nccc(-c4ccncc4)c3c2)S1
InChIKey: CIYSXNZXVUDYKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.39, ALogP 3.19, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): COc1ccc2nc3cc(/N=N/c4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: XCSBLWWQTQOFDF-OCEACIFDSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to CM5 sensor chip immobilized MYC bHLHZip domain (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 3.95, HBA 8, HBD 3, PSA 137.79, QED 0.37
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: KLQFHBOCTQBCOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.76, ALogP 3.24, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CCC(CC)C1=NOC2(CCC(=O)NC2=O)C1
InChIKey: WWGQTVPLOSWYGT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 238.29, ALogP 1.37, HBA 4, HBD 1, PSA 67.76, QED 0.76
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NC2CCCCCC2)c2ccccc21
InChIKey: WJRIMXMIZXESAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 95.88 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.47, ALogP 3.54, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: SJXIJJJBKYJBIP-KXZRCVDZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 515.64, ALogP 1.27, HBA 7, HBD 4, PSA 154.72, QED 0.44
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: JWCNUBLRZLPOLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 911.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 550.03, ALogP 6.63, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: SJNDJZYRGBLNMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.34, ALogP 6.4, HBA 4, HBD 3, PSA 98.04, QED 0.31
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1nccs1
InChIKey: LRYHAQUIAMMICM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 36.73 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.23, ALogP 3.86, HBA 4, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): C[C@@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-XOWTYJCDSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of c-Cbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: GPWFRSVHKBGUBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4213 nM (pChEMBL 5.380000114440918)
Descriptors: MW 582.63, ALogP 7.07, HBA 7, HBD 2, PSA 103.59, QED 0.2
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2C(=O)c3ccc(-n4cnc(C5CC5)c4)cc3C2(C)C)n1
InChIKey: OZNVQSQNCAHFEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 453.55, ALogP 4.88, HBA 7, HBD 0, PSA 81.73, QED 0.43
Compound (SMILES): NCCCCCCNc1ccc(-c2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIKey: YEKACHRRKMWGRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 2.15, HBA 8, HBD 4, PSA 159.01, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: WPSQITLDKMIIOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 605.66, ALogP 5.63, HBA 8, HBD 3, PSA 138.02, QED 0.19
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: JQOPTQYLGICECI-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.39, ALogP 1.15, HBA 5, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CN1CC(C(N)=O)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: ZUIUQTGPMGXLBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.81, ALogP 2.89, HBA 4, HBD 2, PSA 75.79, QED 0.79
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OTVBXAWBCYIDNS-KFVILGJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1191.41
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: ZPFGHSBGKQIRIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4689 nM (pChEMBL 5.329999923706055)
Descriptors: MW 509.58, ALogP 6.01, HBA 6, HBD 3, PSA 114.47, QED 0.33
Compound (SMILES): Cc1ccccc1CNc1nc(=O)c2c([nH]1)CCN(Cc1cc(F)cc(F)c1)C2
InChIKey: PJTVNGLEQSRBMB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 3.53, HBA 4, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIKey: FAUVGWZEHNGPFI-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 527.61, ALogP 3.22, HBA 10, HBD 2, PSA 106.43, QED 0.37
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2nc[nH]c2c1)C(=O)NCc1ccccc1
InChIKey: QSOANCWMQYCQPM-SFHVURJKSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.94, ALogP 2.56, HBA 4, HBD 5, PSA 122.76, QED 0.14
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: OHEJDSNTUSTAQJ-ZUURFULPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 654.64, ALogP 4.71, HBA 7, HBD 3, PSA 148.1, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3CC[C@@H]2C3)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZHMAROMAJEEDG-VGMFXRGYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.66, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CC(C)N(C)C(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: GVFZDWSYRPXQDB-PLNGDYQASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.44, ALogP 2.93, HBA 7, HBD 2, PSA 103.17, QED 0.77
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C(F)(F)F)CC1)c(=O)n2C
InChIKey: VTUCNUWMASBFAM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.56, ALogP 2.46, HBA 11, HBD 1, PSA 132.83, QED 0.4
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)cc4)cc3c21
InChIKey: WHPSNGOGYDRWMF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.54, ALogP 4.47, HBA 6, HBD 0, PSA 52.29, QED 0.42
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2(=O)=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: VCZUYNXPHRZZJN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 451.51, ALogP 5.12, HBA 6, HBD 1, PSA 80.54, QED 0.38
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: KNFARXVTOTYHMG-IZZNHLLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.12, ALogP 4.45, HBA 5, HBD 2, PSA 105.54, QED 0.26