lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: DZABBYYPQHZLHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.94, ALogP 1.56, HBA 6, HBD 3, PSA 160.7, QED 0.46
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc1ccccc1
InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 488.97, ALogP 1.64, HBA 7, HBD 2, PSA 149.7, QED 0.4
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from human recombinant dopamine D4 receptor expressed in Stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from human recombinant dopamine D5 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human recombinant DAT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human recombinant histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-Iodoaminopotentidine from human recombinant histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in Flp-In HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human recombinant histamine H4 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M1 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M2 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M3 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M4 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-QNB/[3H]-NMS from human recombinant Muscarinic acetylcholine M5 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from human recombinant NET receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from human recombinant DOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human recombinant KOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human recombinant MOR receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: PPPSSNCDQJCEMH-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 3797.28
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) incubated for 30 to 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) using RBER-IRStide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of full length human His-tagged p110beta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.231 nM (pChEMBL 8.90999984741211)
Descriptors: MW 3797.28
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length human p110delta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length human p110delta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length human p110delta/p85alpha using PIP2 as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) using RBER-IRStide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1
InChIKey: SYWTZCLVKUGBKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): NCc1ccnc(Oc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIKey: MMVQJHXOWFTQPV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Human LOXL2 Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 μl of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590. The amine oxidase activity is calculated from the slope of the linear portion of the curve
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)sc2c1CCCC2
InChIKey: DPNWNAOVZUFEIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2R assessed as inhibition constant and incubated for 90 mins
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.52, ALogP 3.68, HBA 5, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1
InChIKey: PIQRFUCZSGOHKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioactivity Assay: Table 2: Incubation conditions: Reactions were carried out in 50 mM Tris-HCl (pH 7.4) containing 10 mM MgCl2, 0.5 mM EDTA for 60 minutes at 37° C. The reaction was terminated by rapid vacuum filtration onto the glass fiber filters. Radioactivity trapped onto the filters was determined and compared to the control values in order to ascertain any interactions of the test compound(s) with the cloned serotonin 5-HT6 binding site.
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.51, ALogP 2.77, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccccc1Br
InChIKey: OFZBXXDIKHYMDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.39, ALogP 3.05, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3cccc4sccc34)CC1)CCCC2
InChIKey: GNDSQXWHXQCRHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test (The agonism activity of test compounds on 5-HT1A receptor expressing human recombinant 5-HT1A receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The 5-HT1A receptor agonism activity of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, 8-OH-DPAT was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: EC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.58, ALogP 4.52, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@H](c3cccc(Oc4ccccc4)c3)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: WBAJBCBDTRWMDH-GHRYLNIYSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human ST6Gal I
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 585.4, ALogP 1.25, HBA 12, HBD 6, PSA 233.12, QED 0.18
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@@H]1CCCNC1
InChIKey: IAYGCINLNONXHY-GFCCVEGCSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: MELK Inhibitor Library Screening assay: MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-house curated inhibitor library were subjected to a p81-based kinase assay. 10 nM MELK 340 and 10 μM Bcl-GL in kinase assay buffer (50 mM HEPES pH 7.5, 100 mM KCl, 0.1 mM EDTA, 0.1 mM EGTA, 10 mM MgCl2, 10 μg/mL BSA) with 10 mM DTT were added to either 10 μM or 1 μM inhibitor aliquoted into 96 well plates (final 1% DMSO). The mixture was incubated at room temperature for 30 minutes prior to initiation of the assay with 40 μM γ-32P-ATP (100-1000 CPM/pmol). 40 μL aliquots were spotted onto a p81 96 well filter plate (Unifilter, Whatman), quenched, and washed with 75 mM O-phosphoric acid 8 times, followed by a final wash with acetone for drying. Wells were then filled with scintillation fluid, sealed, and quantified using a MicroBeta TriLux liquid scintillation counter (PerkinElmer). Each inhibitor plate was assayed in duplicate, with at least 4 wells without MELK to establish background and at least 4 wells without inhibitor as a negative control. All readings were corrected for background signal based on the average counts from the wells without enzyme. Percent inhibition, defined as [100−(CPM+inhibitor/average CPM of positive controls)*100], was determined first at 10 μM inhibitor. The top 50 inhibitors were then re-screened in duplicate at 1 μM.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.43, ALogP 2.53, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(C(C)c2ccccc2)nn1)C(=O)NO
InChIKey: IHMMIAWBRFXSOY-VYIIXAMBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.45, ALogP 1.61, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncccc23)cc1C1CCCC1
InChIKey: QLMHELCDKYDUPA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO
InChIKey: XFRYFTSUUZTQBM-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.54, ALogP 2.62, HBA 7, HBD 4, PSA 130.4, QED 0.25
Compound (SMILES): C[C@@H](N[C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: ULEHRDTVDTULBQ-NMWSZSNKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 384.45, ALogP 5.79, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)[C@H]2CCOC2)cc1
InChIKey: DPQZLYBYXDHARU-OWPQXHQJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 618.8, ALogP 1.61, HBA 8, HBD 2, PSA 128.72, QED 0.29
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: WIDHAOZPKVBNFE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.55, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(Cl)c1Cl
InChIKey: RWXDFWWDERSXCL-DAXSKMNVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.12, ALogP 3.35, HBA 2, HBD 2, PSA 37.3, QED 0.62
Compound (SMILES): COC(=O)c1cc2c3ccccc3n(CCCN(C)CCN(C)CCCn3c4ccccc4c4cc(C(=O)OC)nc(C)c43)c2c(C)n1
InChIKey: KQMPMVXBGPGHNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 648.81, ALogP 6.23, HBA 10, HBD 0, PSA 94.72, QED 0.14
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)CC1
InChIKey: WLYDXVDUFWPNIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 544.62, ALogP 5.05, HBA 5, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): O=C1C[C@H]2O[C@H](CCc3ccccc3)C3=C(C(=O)C=CC3=O)[C@H]2O1
InChIKey: ALXJHNYHJQEHBV-CLCXKQKWSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Irreversible inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activity using abz-LPATG-dnp as substrate incubated for 5 to 25 mins by FRET assay
Measurement: Ki = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.33, ALogP 1.71, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(CO)C2)c1
InChIKey: CIRINRRRKRRGOS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.52, ALogP 3.59, HBA 4, HBD 2, PSA 51.63, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cnn3c2CCC3)cc1F
InChIKey: WQNUYHVTBJXENY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 227.24, ALogP 2.51, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): C=C(C)[C@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1
InChIKey: PLDKIKPDXFIXLY-VQTWSDOUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 26430 nM (pChEMBL 4.579999923706055)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): Fc1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1
InChIKey: PJCZAJGCCZPNKY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 553.42, ALogP 8.99, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): O=C1C(F)=C[C@@H]2CO[C@H]1O2
InChIKey: AULOPSOAILWXGL-CVYQJGLWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 144.1, ALogP 0.16, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CC(CC(=O)N1CCC(O)(C(C)n2cnc3c(cnn3C)c2=O)CC1)c1ccccc1
InChIKey: VFZGEGYKHZBWLQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 as substrate by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.52, ALogP 2.24, HBA 7, HBD 1, PSA 93.25, QED 0.68
Compound (SMILES): CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIKey: DVNVYWLKGWAELS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to wild type ULK1 (unknown origin) expressed in HEK293T cells assessed as dissociation constant measured after 8 mins by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 584.63, ALogP 7.16, HBA 4, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GBYCPXROHVGSKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.43, ALogP 5.11, HBA 6, HBD 1, PSA 107.22, QED 0.5
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCCn3ccc4ccc(Cl)cc43)cc2)S1
InChIKey: JYYGYBWGUKAOMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of recombinant human N-terminal GAL4-DBD fused PPARgamma LBD expressed in reporter cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.89, ALogP 4.27, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1OC(F)(F)F
InChIKey: QTPONGADIMJWCG-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.45, ALogP 2.88, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): COC(C)(C)/C=C/C[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: CYXSZGQGRZPZSF-JNBUQWCCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 582.82, ALogP 7.26, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GKKPHEJEMPOKNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.84, ALogP 5.22, HBA 7, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: PSLBEAPOMOKGKH-UFUZANHXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): NCCNc1cncc(-c2ccc3[nH]cc(-c4ccccc4F)c3c2)n1
InChIKey: BGYKECRMNHZETP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.4, ALogP 3.8, HBA 4, HBD 3, PSA 79.62, QED 0.51
Compound (SMILES): CC1=C(CSC(=S)NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: HKLXBDGTGWBRLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.5, ALogP 4.19, HBA 4, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1ccc(C(O)c2cc(O)cc(-c3c(C)noc3C)c2)cc1
InChIKey: TXMWUPZTYUMQSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.37, ALogP 4.05, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: YYCCHHGOVWCLSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.62, ALogP 4.8, HBA 5, HBD 2, PSA 84.97, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N[C@H]3CCNC3)nc3ccccc3c21
InChIKey: SNVFALINPNEXRI-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.93, ALogP 3.85, HBA 6, HBD 2, PSA 76.02, QED 0.52
Compound (SMILES): Cc1cnc(O[C@@H]2Cc3c(-c4ccc(C#N)cc4C)cnn3C2)nc1
InChIKey: NRWLGOYLVCHHOA-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 331.38, ALogP 2.83, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): Fc1ccccc1-c1cc(CNCc2ccccc2)c2cnc3cc(Br)ccc3n12
InChIKey: OJPWEDFECULXFK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-N-acetylcysteamine as substrate preincubated for 1 hr followed by substrate addition measured every 30 secs for 5 mins
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 460.35, ALogP 6.35, HBA 3, HBD 1, PSA 29.33, QED 0.33
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cn[nH]c2)C3=O)cnc1OC
InChIKey: PUDCBQOTWQBGOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.34, ALogP 2.04, HBA 6, HBD 1, PSA 93.23, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2CC(C(=O)c3ccc(OC)cc3)=C(O)C2=O)cc1
InChIKey: FWYZKWKOUCUIDN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.38, ALogP 2.91, HBA 6, HBD 1, PSA 93.14, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(C3CCOCC3)c2c1
InChIKey: FZPPFQCXCCVUEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 219.26, ALogP 3.2, HBA 1, HBD 1, PSA 25.02, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4cccc(C)c4)CC3)n2)cc1
InChIKey: UTSYEYSHQBQPRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 473.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RUFMTEXSBMLIEH-KXKDPZRNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.22, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: NHIHFAXIWOUOKW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.47, ALogP 3.84, HBA 4, HBD 2, PSA 92.86, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(Br)nc2)c2ccccc2O1
InChIKey: PYJRFKCKHAGXAT-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.35, ALogP 3.03, HBA 5, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1
InChIKey: VXNJFKPHXOAQEY-HXUWFJFHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.61, ALogP 4.13, HBA 5, HBD 0, PSA 70.8, QED 0.52
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: PFLFNIHOSXRMGE-WQMAJOMYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.51, ALogP 2.67, HBA 5, HBD 2, PSA 82.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIKey: XSIGTUMCBGANBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 569.79, ALogP 6.07, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: CIOYQSZIMXNUIC-YFTHYISFSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 689.9, ALogP 5.47, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1
InChIKey: UWEDVKZCUZONLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: ISDMRCWSPJNBMV-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs Topcount method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.58, ALogP 3.86, HBA 5, HBD 0, PSA 58.44, QED 0.5
Compound (SMILES): CN(C1CCN(CCCN2CCc3cnc(Nc4ccc(Cl)c(Cl)c4)cc3C2=O)CC1)S(C)(=O)=O
InChIKey: XLCAEOIETLXXII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 540.52, ALogP 3.88, HBA 6, HBD 1, PSA 85.85, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCSCC5)cc4OC)nc32)c1
InChIKey: VNWGDBXTNMUWPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.63, ALogP 2.91, HBA 11, HBD 2, PSA 123.38, QED 0.34
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: QFHPSDWMERSJDZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.46, ALogP 4.06, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc(C(C)(C)C)c1)C(=O)NCC#N
InChIKey: FCUXEAUOKJPVQQ-INIZCTEOSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.44, ALogP 2.77, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(C3CCCN3c3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)C[C@H](C)N1
InChIKey: ICFUXSFIXHYYTR-ULZZTYQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.63, ALogP 3.91, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: ZWXLEIPSXMQILA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67