lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: CEPOCJCCKQHPAE-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 310.36, ALogP 2.6, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: VWPZPJAVDZTKTH-LXFLLOALSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1874.38
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: QEJYMWIIAFWDAS-UNCKKIIBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1834.31
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cccc(C(=O)NC6=NCCS6)c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: RTNIDVIKBKRJNV-FEIHLVJKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1780.25
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: ZBPSKLNSJKJKLB-XRLYFYKLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1890.38
Compound (SMILES): CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: YZESSOQLEODPGP-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A-431 cells assessed as phosphorylated AKT level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.43, ALogP 2.55, HBA 8, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCOC(C)(C)C3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(NOCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N2CCC(n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)CC2)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: PSBRTVBGCMNBIN-SAJNNVQISA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1828.31
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cnn(-c2ccccc2)c1
InChIKey: DZBOJHSPQXHPEC-WDZFZDKYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human SW620 cells assessed as measuring phosphorylated p70S6K level incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 287.37, ALogP 2.36, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCn5cc(CCCCO[C@@H]6CC[C@@H](C[C@@H](C)[C@@H]7CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]8CC[C@@H](C)[C@@](O)(O8)C(=O)C(=O)N8CCCC[C@H]8C(=O)O7)C[C@H]6OC)nn5)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: BULCAZWQSLGSEA-ZPJDDYFKSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1818.27
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-GFCCVEGCSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(C(C)=O)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: JWXFZMDNUUBYBZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 3.39, HBA 9, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-GFCCVEGCSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc21
InChIKey: LUKIMGGLSGHDAN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 326.34, ALogP 2.98, HBA 6, HBD 3, PSA 105.64, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCOCC1
InChIKey: FPBHABZEDHGIJO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 350.38, ALogP 2.61, HBA 7, HBD 3, PSA 114.87, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1
InChIKey: FDJSQHVHCVOQLN-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 425.88, ALogP 3.1, HBA 7, HBD 3, PSA 125.95, QED 0.45
Compound (SMILES): CC(C)n1nc(-c2cc3cccc(O)c3[nH]2)c2c(N)ncnc21
InChIKey: DWMSSWRQJCJQFL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)Cc1ccc(O)cc1)CSSC2(C)C
InChIKey: PREQDDPQCXZODC-TZHKBYJCSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1873.97
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(C#Cc5ccc(-c6ccccc6)cc5)c4c3)c2)C1
InChIKey: STFZEDWEEHFVCG-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.56, ALogP 6.53, HBA 3, HBD 1, PSA 44.81, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: NGQJBMSAHWPWEI-PPXSFBEHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3891.33
Compound (SMILES): COc1ccccc1/C(C)=C(/c1ccccc1)c1ccc(NC(=O)C(=O)O)cc1
InChIKey: JJHCTYSJPURSLF-JWGURIENSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 387.44, ALogP 4.7, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MKXQLQOVAIKOTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): CN(C)C(=O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PSHIQVRQDHPZGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.37, ALogP 3.64, HBA 3, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): O=C(COc1cccc(O)c1)c1ccc(O)cc1
InChIKey: JKLWDKXGMFVAEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 244.25, ALogP 2.36, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)n1ccc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21
InChIKey: DCVVQEGQUHXZHH-OAHLLOKOSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.54, ALogP 3.39, HBA 7, HBD 1, PSA 93.11, QED 0.52
Compound (SMILES): O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NC1CC(F)(F)C1
InChIKey: ANIUSQAHHRJGLT-UPHRSURJSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.29, ALogP 4.37, HBA 4, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: ILEFKWSGOAOMPV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 831.17, ALogP 2.01, HBA 14, HBD 3, PSA 216.26, QED 0.14
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)cc3)c2)n1
InChIKey: NLGPLJFFRLXTNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 442.91, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(n4ccc5cncnc54)CC3)C2)cc1
InChIKey: YADUEZOIXGQXNS-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 3.08, HBA 6, HBD 0, PSA 60.98, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Cc2c1cccc2C(F)(F)F
InChIKey: DPPRSMKEBGMRAW-UXBLZVDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.27, ALogP 3.94, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CN1CCN(CC2C(=O)c3c(n(Cc4ccc(C(=O)NO)cc4)c4ccc(F)cc34)CC2(C)C)CC1
InChIKey: NRSBNZBSENXZAA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.6, ALogP 3.58, HBA 6, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: PJWVMUCFHOYLFD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 506.57, ALogP 2.77, HBA 11, HBD 2, PSA 118.68, QED 0.32
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)cc1
InChIKey: XXKPLGQQOMFXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIKey: IXXUGBPAQOKGTM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibition constant at pH 7.4
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 351.34, ALogP 2.42, HBA 5, HBD 2, PSA 95.78, QED 0.8
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4C(F)(F)F)s3)cc2)S1
InChIKey: IUMVJSDJASLYOH-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 522.56, ALogP 5.43, HBA 8, HBD 2, PSA 101.05, QED 0.25
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: NTUHNZKBKNWVLG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 18.36 nM (pChEMBL 7.739999771118164)
Descriptors: MW 487.04, ALogP 6.29, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: GSUIMTYGBDMSOU-TUAOUCFPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.49, ALogP 2.37, HBA 5, HBD 2, PSA 32.34, QED 0.84
Compound (SMILES): COC(=O)[C@@H](NC(=O)OCc1cn([C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)nn1)c1ccccc1
InChIKey: QAGBDSHEHYTIBP-QAXCHELISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 679.8, ALogP 3.92, HBA 11, HBD 2, PSA 162.18, QED 0.17
Compound (SMILES): C=CCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1
InChIKey: LPTGUSPVGHUCQF-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of His-tagged HHAT (unknown origin) transfected in HEK293FT cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.94, ALogP 3.99, HBA 4, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cscn4)c3c2)c1
InChIKey: YKWBLRFUDQABBG-UHFFFAOYSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 401.5, ALogP 4.47, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): CC(=O)N1CCC(Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: DSJCOBYIPTVGQP-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.47, ALogP 3.48, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)cc1
InChIKey: BELCFXPRQIHBNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 incubated for 5 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.52, ALogP 3.79, HBA 6, HBD 2, PSA 105.22, QED 0.61
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2cc3ccccc3[nH]2)n1/N=C/c1ccc(OC)cc1
InChIKey: MXWYYWAMCNEWRV-ZBXHWZOBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 539.62, ALogP 5.4, HBA 10, HBD 2, PSA 118.78, QED 0.09
Compound (SMILES): O=c1cc(CN2CC[C@H](O)C2)nc(Nc2cccc(O)c2)[nH]1
InChIKey: FYFQCWLADQVPTB-ZDUSSCGKSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 0.79, HBA 6, HBD 4, PSA 101.48, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1
InChIKey: ROLHVQUQHBWSLC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.3, ALogP 4.1, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COCCN(C)c1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: XFDXBBWXMKXHDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 14.78 nM (pChEMBL 7.829999923706055)
Descriptors: MW 531.65, ALogP 3.15, HBA 12, HBD 2, PSA 117.35, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-n2cc(CCn3nc4c(Br)c(Br)c(Br)c(Br)c4n3)nn2)cc1)C(=O)NO
InChIKey: YEOITMAQZMOIRE-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 800.13, ALogP 4.11, HBA 10, HBD 3, PSA 156.92, QED 0.1
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)ccn1
InChIKey: NYLWPRXZKUBJBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 504.37, ALogP 5.73, HBA 7, HBD 2, PSA 89.03, QED 0.33
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: YRCAPNRYNCJHGV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.43, ALogP 3.55, HBA 5, HBD 1, PSA 65.96, QED 0.78
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4cccnc4)c3c2)c1
InChIKey: MNWOBOAJPYEQBE-UHFFFAOYSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 395.47, ALogP 4.4, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Cl.Nc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: ADFVCTMSLPJSIY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 347.16, ALogP 3.48, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Cc1cc(-c2nccn2CC2CCOCC2)cn(C)c1=O
InChIKey: CADOCELVICEXGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.36, ALogP 1.98, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)n2)cc1)C(N)=O)C(C)(C)C
InChIKey: ZYXWFGAKLBFZNZ-WRHDZBKDSA-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 > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 544.05, ALogP 1.43, HBA 6, HBD 4, PSA 154.72, QED 0.37
Compound (SMILES): Cl.Fc1ccc(-n2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)cc1
InChIKey: VAAMOBHQIJDPPS-QVNYQEOOSA-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 = 51.24 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.34, ALogP 3.33, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): CCC(CC)c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: FTQKRNRRSRXYAW-VWLOTQADSA-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 561.13, ALogP 5.62, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): C=CCN1C[C@H]2CC[C@@H](C1)N2c1cccc(O)c1
InChIKey: VMPMDYXBURCONH-OKILXGFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.23, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1nc2ccc(O)cc2s1
InChIKey: BETJPKPBJRQCKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 320.32, ALogP 3.21, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): C[C@H](c1ccc(F)cc1F)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: PCSJQDAZFCASQF-SECBINFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1n1cc(CNc2ccccc2)nn1
InChIKey: CZHQDYMJFVIZEY-OXGONZEZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.38, ALogP -0.48, HBA 9, HBD 4, PSA 121.89, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc2c1
InChIKey: VWFVYBLXLNLKHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.52, ALogP 4.21, HBA 3, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccccc2Cl)CC1=O
InChIKey: FGUCTQADVPUWKK-KAMYIIQDSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.82, ALogP 2.39, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: NIHVLUQKAQJEBT-WXEDCJPGSA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 650.67, ALogP 1.55, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): CCOC(=O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: LHDHCLBAQHSZSS-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 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.38, ALogP 3.2, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CLRIOMZLSLAWHG-WBCKFURZSA-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 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 862.07, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: NCQBXRVQMFGJAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCN(C(C)=O)c1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CMDKAEIOMQURLD-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 393.42, ALogP 2.91, HBA 5, HBD 0, PSA 61.11, QED 0.63
Compound (SMILES): N=C(N)N[C@H]1CC[C@H](c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIKey: NBMVOJHQLAWQBW-ZKCHVHJHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.43, ALogP 1.04, HBA 6, HBD 5, PSA 176.52, QED 0.35
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1(C)CC1
InChIKey: XEHNTJSSCCCMQK-JLLPCOHGSA-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): N#CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: ITPODMISVMJWNP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.75, ALogP 2.91, HBA 6, HBD 0, PSA 76.5, QED 0.56
Compound (SMILES): COc1cc(F)c(-c2ccc(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: PNXCSUXMMAOUGJ-CKBSVJSLSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.59, ALogP 5.05, HBA 6, HBD 3, PSA 138.87, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: QQJSXHPNVRKEIQ-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.41, ALogP 5.24, HBA 4, HBD 2, PSA 79.65, QED 0.66
Compound (SMILES): Cc1c([C@@H](O)CN2CCc3nc(-c4ccc(C#N)c(F)c4)ncc3C2)ccc2c1COC2=O
InChIKey: COWLYZRDJTYXQV-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.47, ALogP 3.22, HBA 7, HBD 1, PSA 99.34, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(C2CC2)cc1[N+](=O)[O-])c1cc(=O)[nH]c2c(F)cccc12
InChIKey: ZUJYEBOODZAUNP-RPWUZVMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 577.61, ALogP 4.08, HBA 7, HBD 3, PSA 146.67, QED 0.28
Compound (SMILES): Cc1ccc(Oc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: UMUWHDGUYVLZNQ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 321.33, ALogP 4.25, HBA 4, HBD 2, PSA 79.65, QED 0.75
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(F)cc1Cl
InChIKey: RIPNWDPDDCUMRY-KARKAFJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 507.95, ALogP 6.77, HBA 8, HBD 0, PSA 91.08, QED 0.27
Compound (SMILES): N#Cc1cccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)c1
InChIKey: LRORAIDHYQKGTK-CXUHLZMHSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.57, ALogP 4.28, HBA 9, HBD 2, PSA 124.84, QED 0.3
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cc3ccccc3cn2)n1)C(=O)NCc1ccccc1
InChIKey: RWXJNOXHHROAGK-NDEPHWFRSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.14, ALogP 5.93, HBA 5, HBD 5, PSA 135.65, QED 0.05
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)[C@@H](C)O)C(N)=O
InChIKey: XAQKRJLEBNRXNE-WRCOCQGJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 711.77, ALogP -3.92, HBA 12, HBD 9, PSA 301.52, QED 0.03
Compound (SMILES): Cc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: DROCQKKPPKNLHA-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.5, ALogP 2.57, HBA 8, HBD 1, PSA 96.07, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(I)cc1
InChIKey: JIBUXWLGVKLYOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 381.18, ALogP 2.09, HBA 6, HBD 1, PSA 78.85, QED 0.7
Compound (SMILES): CN1CCN(C(=O)C2CN(c3ccc(Cl)c(Cl)c3)CCN2C(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIKey: LQBGCNBNMNHLCI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 528.44, ALogP 2.94, HBA 5, HBD 1, PSA 79.96, QED 0.57
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cncc(F)c1
InChIKey: DFBOKBJTAXHHJP-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 = 99.44 nM (pChEMBL 7)
Descriptors: MW 353.32, ALogP 1.84, HBA 8, HBD 2, PSA 124.75, QED 0.57
Compound (SMILES): CCOC(=O)ONC(=O)C(CC)c1ccccc1
InChIKey: IKDZCKKDZRIFSZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 37350 nM (pChEMBL 4.429999828338623)
Descriptors: MW 251.28, ALogP 2.38, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): OCCn1c(Sc2ccc(F)cc2)nc2ccccc21
InChIKey: UNMJCIUQTDGDBW-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 = 22170 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 3.32, HBA 4, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: DMOOGJIRMQGHML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 723.25, ALogP 9.3, HBA 9, HBD 2, PSA 95.99, QED 0.09
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1Cl
InChIKey: DNPCMHFWLKAUJY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.74, ALogP 2.01, HBA 7, HBD 1, PSA 102.64, QED 0.79
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccccc3Br)c2)n1
InChIKey: OWWGSZDBZROXHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 503.81, ALogP 5.03, HBA 7, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnn(C)c2)n1
InChIKey: MSXPJMIQCAYQRT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 522.62, ALogP 3.06, HBA 11, HBD 1, PSA 101.93, QED 0.33
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNCC(F)(F)C2)n1
InChIKey: DDOCTMRRZJGXSI-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 637.11, ALogP 6.66, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(N4CCOCC4)nn23)c1
InChIKey: UANOEDWNXRWHGH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.33, ALogP 3.13, HBA 6, HBD 0, PSA 51.89, QED 0.71
Compound (SMILES): Cl.Cn1ccc(Cn2cc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nn2)n1
InChIKey: VABVDZSOFVUHBI-SQQLFYIASA-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 = 64.05 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.37, ALogP 1.98, HBA 6, HBD 1, PSA 60.56, QED 0.74
Compound (SMILES): O=C1Nc2cccc(NC(=O)C3CCOCC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: WWHBPEHQSXGLLF-GDNBJRDFSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 388.43, ALogP 3.42, HBA 4, HBD 3, PSA 96.11, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: PWIGRVNZCKZAEM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 78910 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.45, ALogP 4.56, HBA 4, HBD 3, PSA 100.06, QED 0.34
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-IOLMNHQTSA-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 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O
InChIKey: SEHJVHJRRFJXQB-UGFHNGPFSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.46, ALogP -1.61, HBA 9, HBD 5, PSA 212.51, QED 0.27