lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MNBSDZVEXCMDRX-DAELLWKTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.41, ALogP 3, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCCOc1ccc(C2CCN(c3ccc(C(C)NC(C)=O)cc3F)CC2)c(C)c1
InChIKey: OYRKMTAUBDYCIR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as malonyl CoA formation by NADH-linked kinetic method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.55, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1cc(OCC2CC2)ccc1C1CCN(c2ccc(C(C)C(=O)NC3CC3)cc2)CC1
InChIKey: FZRKUUDFZNPKHL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as malonyl CoA formation by NADH-linked kinetic method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.61, ALogP 5.55, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)c(C)c1
InChIKey: RNYCZGJCHSEZAE-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as malonyl CoA formation by NADH-linked kinetic method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.51, ALogP 3.88, HBA 5, HBD 2, PSA 79.48, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ncc(OCC4CC4(F)F)cn3)C2)cc1
InChIKey: WTJOFUJCBUFCBQ-FVRDMJKUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction. For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.45, ALogP 3.31, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIKey: CFEMKYACLRYSJV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: In vitro inhibition of human recombinant His-tagged ACC1 assessed as malonyl-CoA level
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.48, ALogP 3.16, HBA 6, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1cc(Cl)ccc1C2=O
InChIKey: IBSONLFSAQBRCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): CN(CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3)Cc1ccccc1
InChIKey: HZSMLOMFQAOLDQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 by Ub-AMC assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.97, ALogP 5.02, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CCN(CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3)Cc1ccccc1
InChIKey: YOPQCPNKEFBBFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 by Ub-AMC assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436, ALogP 5.41, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(CCO)sc1Sc1cccc(Cl)c1Cl
InChIKey: OQWVOKXGYKYRGA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in multiple myeloma cells (unknown origin) by immunohistochemistry
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.25, ALogP 4.65, HBA 5, HBD 1, PSA 63.37, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccc(F)cc3)nc21
InChIKey: ULJDFEYQOPCCPM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin) by Ub-AMC assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.25, ALogP 3.26, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21
InChIKey: CMYQQADDUUDCCA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): CC(=O)O/N=C1\C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc21
InChIKey: OPQRFPHLZZPCCH-PGMHBOJBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Competitive inhibition of UCHL1 in human H1299 cells using Ub-AMC substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.65, ALogP 4.46, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: IHUMWHKQAVMWCV-HXZUPTHJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as induction of p21 gene level after 7 hrs by qRT-PCR assay in presence of 10% human serum
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 598.56, ALogP 6.66, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2F)[C@H]1c1ccc(Cl)cc1
InChIKey: HUXQNTCNYMUORT-KVFVXYHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as induction of p21 gene level after 7 hrs by qRT-PCR assay in presence of 10% human serum
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 598.56, ALogP 6.66, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccccc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LXLAALURXKPNDV-KMXUMHSJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 655.69, ALogP 8.08, HBA 4, HBD 1, PSA 83.55, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C(=O)O)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YWZYBDFFBNLFAW-RVDHBOFVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 699.7, ALogP 7.78, HBA 5, HBD 2, PSA 120.85, QED 0.22
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: JVBGVXAXEZXWTE-MCUOQOIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 729.72, ALogP 7.78, HBA 6, HBD 2, PSA 130.08, QED 0.21
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O
InChIKey: WAIDWBATMDUNPX-VUZLJUQZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 729.72, ALogP 7.78, HBA 6, HBD 2, PSA 130.08, QED 0.21
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2cccc(C(=O)O)c2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: POIFJRXIXHGFLD-RVDHBOFVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 699.7, ALogP 7.78, HBA 5, HBD 2, PSA 120.85, QED 0.22
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccccc2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SSRSAHVFRVMXAG-GXPCTCNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 699.7, ALogP 7.78, HBA 5, HBD 2, PSA 120.85, QED 0.22
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(N)=O
InChIKey: OOYQUIOGBNGBPF-MCUOQOIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 728.74, ALogP 7.19, HBA 6, HBD 2, PSA 135.87, QED 0.21
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C#N)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HKIFPQCLNWCVGR-NNAJYLLUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 680.7, ALogP 7.95, HBA 5, HBD 1, PSA 107.34, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UQSDNKFAAYCQSH-KHRUNOBUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 700.69, ALogP 7.17, HBA 6, HBD 2, PSA 133.74, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(CC(=O)O)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NUDVETAHJOGXOQ-VIUCBDPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 713.72, ALogP 7.7, HBA 5, HBD 2, PSA 120.85, QED 0.21
Compound (SMILES): CN(C(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O)c1ccc(C(=O)O)cc1
InChIKey: QVCKQBFDNHFPSU-VYUOYPLNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 713.72, ALogP 7.8, HBA 5, HBD 1, PSA 112.06, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FJPANYABHZXLHT-DYBNVOJMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 705.74, ALogP 7.2, HBA 5, HBD 2, PSA 120.85, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FJPANYABHZXLHT-YKIGISQSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 705.74, ALogP 7.2, HBA 5, HBD 2, PSA 120.85, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)NC23CCC(C(=O)O)(CC2)CC3)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LKAFLOJDLRJSEW-BTIIEKRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 731.78, ALogP 7.73, HBA 5, HBD 2, PSA 120.85, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CCC(C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HWQABLRWBNVPEA-FHSDPBSVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 691.72, ALogP 6.76, HBA 5, HBD 1, PSA 112.06, QED 0.31
Compound (SMILES): CC1(C(=O)O)CCN(C(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)CC1
InChIKey: CJCKYZRDBDLOND-NLNUXBGRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 705.74, ALogP 7.15, HBA 5, HBD 1, PSA 112.06, QED 0.3
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N[C@H]2C[C@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LASZTPUNWIOFCD-MQXPBDQNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 677.69, ALogP 6.42, HBA 5, HBD 2, PSA 120.85, QED 0.3
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N[C@H]2C[C@@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LASZTPUNWIOFCD-OJLCMILUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 677.69, ALogP 6.42, HBA 5, HBD 2, PSA 120.85, QED 0.3
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC(C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SETAPPWUUITUNL-UNVYQVKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 663.66, ALogP 5.98, HBA 5, HBD 1, PSA 112.06, QED 0.35
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: QGOICCMBEDDFCI-NXQGQTBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 747.71, ALogP 7.92, HBA 6, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3F)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: FIGDNRYTZGYMDA-SHBPLVQHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as inhibition of interaction with human p53 preincubated with compound for 20 mins by HTRF assay in presence of 15% human serum
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 747.71, ALogP 7.92, HBA 6, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): CC(C)C[C@H]1N[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: VTKYXKHIEFVJSW-WHLIWEHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.96, ALogP 3.79, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(F)c(F)c1
InChIKey: FZINKXKQKUDBDP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.89, ALogP 4.55, HBA 3, HBD 3, PSA 102.5, QED 0.33
Compound (SMILES): CC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1
InChIKey: FLEPRYJBTOPZTM-UKILVPOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by fluorescence polarization assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439, ALogP 4.67, HBA 4, HBD 1, PSA 57.59, QED 0.62
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C
InChIKey: MENPQHDIPOYDSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.66, ALogP 5.62, HBA 4, HBD 0, PSA 20.64, QED 0.29
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C
InChIKey: PXAIJXLXGTZZNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 581.76, ALogP 5.92, HBA 7, HBD 0, PSA 63.07, QED 0.16
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JIHVXAPKKMMRTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.61, ALogP 5.3, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PVAHNJQQAFBHBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.58, ALogP 4.96, HBA 3, HBD 2, PSA 40.29, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: RTYLHNDNHPELSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 417.6, ALogP 5.51, HBA 3, HBD 2, PSA 40.29, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: NBAHQYYCUNANCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.55, ALogP 5.42, HBA 4, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JTXXBIULLCCIBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 378.52, ALogP 4.73, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC)c5ncccc45)CC3)ccc2n1C
InChIKey: KAMCYDVYIMMVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.71, ALogP 5.87, HBA 6, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAO-A
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1Br.Cl
InChIKey: UTPYGQWZHKRDCQ-XQKZEKTMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1Cl.Cl
InChIKey: HTRSPWFQLAYMIF-XQKZEKTMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: LKJLEMMRMRARCI-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 229.24, ALogP 3.3, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(F)cc1.Cl
InChIKey: SHFGSIJHWFTQHS-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(OC)c1.Cl
InChIKey: HTHKMSRTCMKCPL-LYCTWNKOSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 191.27, ALogP 2.29, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(C(F)(F)F)c1.Cl
InChIKey: YJWGHXJDWZRIRT-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 229.24, ALogP 3.3, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(Cl)cc1.Cl
InChIKey: IPXYNQBRHJOSTI-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(F)c1.Cl
InChIKey: JLVFWOYNZUUTHK-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccc(Br)cc1.Cl
InChIKey: CLAPJHQLHHMHFD-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(Cl)c1.Cl
InChIKey: GUTLLJXZOVJDNT-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 195.69, ALogP 2.93, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1cccc(Br)c1.Cl
InChIKey: CCOXWJYSSWOTLU-DHXVBOOMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 240.14, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1cccc(Br)c1
InChIKey: OOUNFGJUBOSDIC-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 316.24, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(Br)cc1
InChIKey: AUDUZFCWCVABHV-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 316.24, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: SLZDKKMZVAWTCK-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 271.79, ALogP 4.16, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(CCc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIKey: BMDVTOKTYUVGMB-PPPUBMIESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 255.34, ALogP 3.64, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Br)c1
InChIKey: JVXMITONYJGLTC-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.25, ALogP 4.94, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Cl)c1
InChIKey: ZQCCZNHKBBIRRW-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.8, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Br)cc1
InChIKey: VHZAQETXBLFUDZ-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.25, ALogP 4.94, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1
InChIKey: ZUBWZXRAMIWABQ-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 277.34, ALogP 4.32, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): Cl.N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: QAIIIEYVMQVTHL-STYNFMPRSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.8, ALogP 4.83, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1
InChIKey: SJVPYVFGAAUJFG-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 302.21, ALogP 3.88, HBA 1, HBD 1, PSA 26.02, QED 0.91
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIKey: QJFSESZPFZLTCH-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 257.76, ALogP 3.77, HBA 1, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIKey: FPSMQUMJZNCDAT-RCPFAERMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 241.31, ALogP 3.25, HBA 1, HBD 1, PSA 26.02, QED 0.88
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: GXQNNIWPGMMXBT-YDZHTSKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.46, ALogP 4.44, HBA 6, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): O=C(N/N=C\c1ccccn1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: PCHBTLORUARFLX-XKZIYDEJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: PKPYHVUGTWNAHC-LPYMAVHISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.44, ALogP 4.43, HBA 5, HBD 2, PSA 74.58, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VTOGRFLVWRPAGP-UDWIEESQSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 363.47, ALogP 4.79, HBA 5, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NCJPCWWBPIQOTJ-WSDLNYQXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.44, ALogP 4.14, HBA 6, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(O)c1
InChIKey: IJQLUDNCLRLPCH-YDZHTSKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.46, ALogP 4.44, HBA 6, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KBCYJTBTWTWWSE-LPYMAVHISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.44, ALogP 4.43, HBA 5, HBD 2, PSA 74.58, QED 0.41
Compound (SMILES): O=C(N/N=C\c1ccco1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GYDZWBVPNZVEMH-NDENLUEZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.4, ALogP 4.32, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VVPSHUOWLVJLFW-WSDLNYQXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.44, ALogP 4.14, HBA 6, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: XJJOGZKFYNITIG-WSDLNYQXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 389.44, ALogP 4.14, HBA 6, HBD 3, PSA 94.81, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ZQCZQGDYDGJSKK-LPYMAVHISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 26380 nM (pChEMBL 4.579999923706055)
Descriptors: MW 402.44, ALogP 4.64, HBA 6, HBD 1, PSA 97.49, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FOTIISQVALRFNA-YDZHTSKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.43, ALogP 4.87, HBA 4, HBD 1, PSA 54.35, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1
InChIKey: DOVRDZYROJGRMV-ZVHZXABRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 417.49, ALogP 4.74, HBA 6, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: DCAWMNZOMFIYNG-HYARGMPZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.44, ALogP 4.73, HBA 4, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(F)c(Br)c1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KPZRGAOQRDOTEF-WYMPLXKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.32, ALogP 5.63, HBA 4, HBD 1, PSA 54.35, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: FYEQDYDTJYIUAZ-OEAKJJBVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 387.46, ALogP 4.74, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: IQOMWKBAMUTLQH-SSDVNMTOSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.44, ALogP 3.84, HBA 7, HBD 4, PSA 115.04, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(Br)c1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: LZZQSTVLPSPZPJ-FSJBWODESA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 452.33, ALogP 5.2, HBA 5, HBD 2, PSA 74.58, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: CSKOAAQNLWZMHN-YDZHTSKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.88, ALogP 5.38, HBA 4, HBD 1, PSA 54.35, QED 0.37
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: PMZGUJBNJOQJRC-OEAKJJBVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.46, ALogP 4.74, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NENXLZWCIBJLEZ-LPYMAVHISA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.44, ALogP 4.43, HBA 5, HBD 2, PSA 74.58, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)ccc1O
InChIKey: OVNAPGFBOAMEKI-YDZHTSKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 53340 nM (pChEMBL 4.269999980926514)
Descriptors: MW 403.46, ALogP 4.44, HBA 6, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(I)c1O
InChIKey: JALFJPNMPLVRIM-WYMPLXKRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 529.36, ALogP 5.05, HBA 6, HBD 2, PSA 83.81, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1O)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: QYUHQBLIAPERAR-WSDLNYQXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 11850 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.44, ALogP 4.14, HBA 6, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc(O)cc(O)c1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WLDZEBCMWVNJNX-WSDLNYQXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG substrate incubated for 15 mins by microplate reader based method
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.44, ALogP 4.14, HBA 6, HBD 3, PSA 94.81, QED 0.36
Compound (SMILES): C[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: LBYBRFWSHPZPLM-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: LBYBRFWSHPZPLM-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): CC1(C)CCCN1c1ccc(C#N)c2ccccc12
InChIKey: JFOQAQUJROWDKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of androgen receptor (unknown origin) expressed in Cos7 cells assessed as luciferase activity after 24 hrs
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 250.34, ALogP 4.09, HBA 2, HBD 0, PSA 27.03, QED 0.76