lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: CDVUSWWKCZZOPO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.47, ALogP 4.02, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): COc1ccc2nc(C3CC3)nc(CCNC(C)=O)c2c1
InChIKey: OBBXEJIBJWTYKK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.35, ALogP 2.19, HBA 4, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(Nc2nnc3n2CCOc2ccc(-c4ccncc4)cc2-3)c1
InChIKey: BOJVBIBNNHOZCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.4, ALogP 5.16, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: QIRMNOBUBADDTJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 497.59, ALogP 4.55, HBA 6, HBD 5, PSA 139.2, QED 0.18
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cncc12)N1CCOCC1
InChIKey: QBEYIRLBIMQZPF-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to NT-495-labelled recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells measured after 20 mins by microscale thermophoresis analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.49, ALogP 4.5, HBA 5, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1
InChIKey: FFSYPDOYYMJFKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 11.8 +/- 1.13 nM)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 501.54, ALogP 7.15, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): Cn1cncc1C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: TWMSOAIQBZVXGT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 634.69, ALogP 4.3, HBA 9, HBD 2, PSA 145.99, QED 0.24
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: XRCYPDQFYQCAAT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 476.54, ALogP 6.56, HBA 5, HBD 3, PSA 112.49, QED 0.24
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIKey: FXIHQUPVPUKVJH-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.38, ALogP 3.86, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: LTJCNTBQDKLXEA-XYHIKERESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation measured after 21 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 734.98, ALogP 10.76, HBA 4, HBD 4, PSA 98.66, QED 0.08
Compound (SMILES): Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: YAPIPGOLZSTISM-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 472.51, ALogP 4.13, HBA 10, HBD 3, PSA 135.29, QED 0.34
Compound (SMILES): CC(C)CN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: LWTPFXMUZKOEMR-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.93, ALogP 4.81, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): CC1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)CC1
InChIKey: ZNXLTLNJAJGULG-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(C)(C)C)nc23)C1=O
InChIKey: QOYZHUQEWFRBJB-PMXSJFBMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as reduction in MCP1-induced chemotaxis measured after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.67, ALogP 3.15, HBA 7, HBD 3, PSA 112.14, QED 0.58
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: AHUWZNKYYDOFGV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 503.59, ALogP 6.36, HBA 5, HBD 2, PSA 86.38, QED 0.29
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1ccc(COC(CCNC)c3ccccc3)cc1)C2=O
InChIKey: XAMXFOAGBMDRHS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NET: Human norepinephrine transporter (NET) enriched membranes (5 μg) were incubated with 5 nM of radiolabeled [3H]-Nisoxetin in assay buffer containing 50 mM Tris-HCl, 120 mM NaCl, 5 mM KCl, pH 7.4.NSB (non specific binding) was measured by adding 1 μM. After 60 min incubation at 4° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, 0.9% NaCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.61, ALogP 3.87, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): Cc1cc(-c2nn(C)c3nc(N)ncc23)cnc1OCC12CCC(N)(CC1)CC2
InChIKey: ZGZDPGSCHBPJMQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.5, ALogP 2.75, HBA 8, HBD 2, PSA 117.76, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: JXLSBCOPMLVBLO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.41, ALogP 4.11, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Nc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1
InChIKey: XBWRTBUYSVKILQ-BQEUZBSESA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 452.61, ALogP 5.09, HBA 5, HBD 3, PSA 92.51, QED 0.36
Compound (SMILES): O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: KYVZVVOQWWCVPP-MOHJPFBDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length His-tagged Bcl2 (unknown origin) preincubated for 30 min followed by 5-FAM Bid-BH3 addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.49, HBA 8, HBD 1, PSA 82.84, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(=O)(=O)NC(C)=O)cc4)cc23)c1F
InChIKey: JJBXWQIIJMPFIK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 577.59, ALogP 3.11, HBA 8, HBD 3, PSA 168.05, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC(C4CC4)C4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: LQSMZCYTCVEJFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 644.79, ALogP 6.2, HBA 7, HBD 2, PSA 128.17, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-NWDGAFQWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)nn1
InChIKey: QCOJLKVLLTZZSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length recombinant CLK3 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.41, ALogP 4.59, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): COc1ccc(-n2c(CC(C)C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: MCZLVBATDDLDAC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 423.9, ALogP 4.1, HBA 6, HBD 0, PSA 66.12, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: NCNRXHBCJNHSAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.57, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(F)cc2)c1C
InChIKey: BEPDFRPSNCPHCP-VIZOYTHASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 1.27, HBA 5, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): CC(C)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: HKSXMVBEMPZHJC-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.9, ALogP 4.56, HBA 4, HBD 2, PSA 56.84, QED 0.71
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1COCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-RNXOBYDBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1)N(c1ccccc1)C1CCCCC1
InChIKey: QFHZTAFMZCTOBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: Ki = 206.71 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.64, ALogP 5.22, HBA 3, HBD 1, PSA 42.58, QED 0.48
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCC3)C[C@H]21
InChIKey: HLXYTIWCONMVCO-GQRGEFGTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.53, ALogP 3.83, HBA 6, HBD 1, PSA 95.37, QED 0.74
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1
InChIKey: CWWWLWINFJYDAB-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 598.67, ALogP 1.92, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): CC(C)(CO)Cn1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21
InChIKey: CEWOYNHYISZPFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of recombinant FLAG-tagged PKD3 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 336.4, ALogP 2.58, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc(C(=O)Nc4ccccc4CC(=O)O)c3)cc2)CC1
InChIKey: UTWXDNZWMQAUKL-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2384 by BRET assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 3.98, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)C/C=C\COCCN3)n1
InChIKey: VTOBJSPIZKGERB-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.86, ALogP 4.89, HBA 7, HBD 2, PSA 84.85, QED 0.5
Compound (SMILES): Nc1nn2c(-c3ccc([N+](=O)[O-])cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XEDPDGPVDPXHDH-GHVJWSGMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.43, ALogP 2.95, HBA 10, HBD 2, PSA 184.23, QED 0.27
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H](O)C1
InChIKey: VUGYKDOKOLKKRA-SNVBAGLBSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to polybromo-1 (5) (unknown origin) by ITC analysis
Measurement: Kd = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.33, ALogP 1.39, HBA 6, HBD 3, PSA 95.5, QED 0.77
Compound (SMILES): Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VCNJYHGDMDELAI-LBPRGKRZSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of human FRbeta expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCC7)c6)cc45)nc23)s1
InChIKey: LZFXVYVCALQDMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.6, ALogP 5.73, HBA 7, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIKey: SZNDVDHYJXHIKM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as fluorescence measured after 30 mins by Amplex Red reagent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.51, ALogP 3.12, HBA 7, HBD 1, PSA 82.73, QED 0.55
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: MFLCKOCRDJGDBD-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of acetylthiocholine iodide substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 733.91, ALogP 7.2, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): CSc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: OFOVPNFNRKXRFW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.65, HBA 8, HBD 0, PSA 88.25, QED 0.5
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1)N1CC[C@H](O)C1
InChIKey: DTNBKVWVJJDYHM-CKFHNAJUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.49, ALogP 2.77, HBA 6, HBD 4, PSA 106.17, QED 0.46
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: CZTKLVZDFSUICK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 317.22, ALogP 4.71, HBA 1, HBD 2, PSA 27.82, QED 0.67
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OCCOCCOCCOC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: CHAZSVOPUAINSR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by colorimetric assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 798.94, ALogP 7, HBA 12, HBD 1, PSA 139.16, QED 0.06
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCCCC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: NJEHMSSTZPPARW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 463.46, ALogP 3.26, HBA 7, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cn2)CC1
InChIKey: FZZUUJUCXYDSIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 419.53, ALogP 3.86, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): C[C@H]1CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: ALPNZWTZGINNPH-NEPJUHHUSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CN1C(=O)c2cccc(F)c2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOAKYADZOXRGRX-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cccnc3F)cc12
InChIKey: DBIHOHIPUMYSPB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): COCCOc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)c4cc([N+](=O)[O-])ccc4F)cc23)cc1Cl
InChIKey: XMFJVYRHQJHOPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 655.08, ALogP 5.45, HBA 11, HBD 2, PSA 150.21, QED 0.1
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(=O)(=O)O)cccc12
InChIKey: GKSDIIRPVVZFSR-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.49, ALogP 2.6, HBA 6, HBD 4, PSA 120, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JEWRIBSMLSEECE-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.47, ALogP 5.08, HBA 6, HBD 3, PSA 91.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIKey: VWVOOJSUFYXKHW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using epoxy flour 7 as substrate measured after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.6, ALogP 3.89, HBA 5, HBD 2, PSA 107.08, QED 0.58
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIKey: WMIQOTMTEKRJFD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.53, ALogP 1.16, HBA 9, HBD 2, PSA 143.79, QED 0.4
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SJSHSOAKHMWTJT-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.27, ALogP 2.58, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C#N)cc4n3)C2)cc1
InChIKey: ZRLQOLZZVDTUEA-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.45, ALogP 2.95, HBA 6, HBD 2, PSA 111.01, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)ccc2c1
InChIKey: AIIWJMPOAUNFLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.54, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: SMEMHQMUBAMSGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 483.57, ALogP 4.16, HBA 6, HBD 5, PSA 139.2, QED 0.2
Compound (SMILES): CN1CCc2ccc(OCC(F)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: UHXLNPJTNXHHQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.51, ALogP 4.19, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: ZPFYVLDGCDZJCW-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 460.54, ALogP 3.21, HBA 7, HBD 2, PSA 109.22, QED 0.55
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F)c1cc([N+](=O)[O-])ccc1F
InChIKey: PYLWLRCLYJKSOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.8, ALogP 5.6, HBA 6, HBD 2, PSA 110.05, QED 0.29
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)CC1
InChIKey: KJAMQHWRJXLPRF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 534.67, ALogP 5.44, HBA 6, HBD 3, PSA 105.83, QED 0.28
Compound (SMILES): CC1(C)Cc2cccc(OCCNCC3(F)CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)c2O1
InChIKey: BXPJDTCYZQOTIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: D2 Dopamine Receptor:Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human D2 receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-methylspiperon (final concentration 0.4 nM, Kd 0.4 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM HEPES, pH 7.4, 50 mM NaCl, 5 mM MgCl2, 0.5 mM EDTA) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). (+)-butaclamol (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 37° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.97, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cc3cc(-c4cn(C)nn4)ccc3cn2)cn1
InChIKey: OSANCNYWHBAIGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 387.4, ALogP 2.04, HBA 7, HBD 2, PSA 114.69, QED 0.55
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VNCIWNGCMAKKEO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.55, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: SITOVBQRJFGXTE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Fluor de Lys substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 470.57, ALogP 4.07, HBA 4, HBD 3, PSA 84.91, QED 0.39
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZMOPQXUTSHXPGZ-KYPHJKQUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Mes-Darg-Pro-Arg-AMC as flurogenic substrate by fluorescence assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 767.9, ALogP -2.08, HBA 10, HBD 15, PSA 370.43, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
InChIKey: JCCUAVDBGXASEC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human N-terminal GST-HIS6 fused RET V804L mutant C-terminal domain (H658 to S1114 residues) expressed in Sf9 insect cells using TRK-C-derived peptide as substrate in presence of [33P]-ATP by filter binding assay
Measurement: IC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.62, ALogP 5.53, HBA 8, HBD 2, PSA 112.16, QED 0.25
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KWGYQAVWVLRIBO-BHEJXMHWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1202.47
Compound (SMILES): Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)n[nH]c2cn1
InChIKey: MJJXVKBJKGVSKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.59, ALogP 4.73, HBA 6, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: CZVVNGCGYYHXBE-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 233.31, ALogP 2.08, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: NHWLXSUOSUTBMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: JZDMWPTVBRAJMZ-OZNMDXOXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.52, ALogP 3.68, HBA 6, HBD 1, PSA 95.37, QED 0.76
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UVWVQXMIVLZQJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.52, ALogP 6.19, HBA 5, HBD 3, PSA 95.17, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c(CN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2c(=O)[nH]1
InChIKey: ZUDWVYJMTRFOII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 636.42, ALogP 5.09, HBA 7, HBD 3, PSA 100.52, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BWFYYTOGYBJCQR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.94, ALogP 4.83, HBA 8, HBD 4, PSA 136.77, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZWFTYWHNQILZJM-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in HEK293 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 576.55, ALogP 4.25, HBA 7, HBD 3, PSA 148.92, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC(F)(F)F)cc1
InChIKey: UVLUZKSKKZVGDP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 598.63, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1F
InChIKey: TZTPNIBCXONRKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: UJQMBFLPNYIXLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RDCUQKBZNPZADL-QDBRMXEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.55, ALogP 4.43, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: JEFBXCSJCMHIIO-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.4, ALogP 3.1, HBA 4, HBD 3, PSA 65.63, QED 0.7
Compound (SMILES): CN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
InChIKey: YKGLUQRAFDCRLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.04, ALogP 3.94, HBA 8, HBD 3, PSA 105.31, QED 0.34
Compound (SMILES): CNC1CN(c2nc3ncc(Br)cc3n3nnnc23)C1
InChIKey: ICGICUHMULRYIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.17, ALogP 0.24, HBA 8, HBD 1, PSA 84.13, QED 0.72
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(SC)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RQSZPBDXISRMJF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 458.56, ALogP 5.39, HBA 5, HBD 0, PSA 40.8, QED 0.3
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCN(C)CC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: DLJFBRDKEMAGSW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): CN1CC2(CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21
InChIKey: KRAFQDJIYXJLQM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli using Fluor de Lys substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.45, ALogP 2.79, HBA 4, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCCCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: MWHXEGCUWAXMAQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.59, ALogP 4.49, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: IBSHITWLGHMGMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of AChE in human erythrocytes measured at 2 mins interval for 10 mins by Dixon plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 618.11, ALogP 3.77, HBA 10, HBD 1, PSA 140.26, QED 0.35
Compound (SMILES): C[C@]1(O)CC[C@@H](c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c32)CC1
InChIKey: UWGQTQNIPQDTSH-CCHLGUQTSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 5.22, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: NFHIQYVIGIPLLE-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.9, ALogP 4.5, HBA 5, HBD 2, PSA 54.77, QED 0.71
Compound (SMILES): FC(F)n1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: YTRWVNINOQGWBU-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)NC1(C#N)CC1
InChIKey: CILQLDSHCGBKHD-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 429.52, ALogP 3.36, HBA 4, HBD 2, PSA 99.06, QED 0.67
Compound (SMILES): Cn1cc(-c2coc3ccc(-c4cn[nH]c4)nc23)cn1
InChIKey: SDHAXXDYIZVWAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human full length recombinant DYRK2 using casein substrate by radiometric scintillation assay
Measurement: IC50 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.28, ALogP 2.62, HBA 5, HBD 1, PSA 72.53, QED 0.6