lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): Cc1nc(-c2cc(NC(=O)Cc3n[nH]c(=O)o3)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: JYRPVRZEIIVAOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 567.15, ALogP 3.01, HBA 8, HBD 4, PSA 171.8, QED 0.28
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)c(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: LYVXDBIEQKGPTI-KSZWDZKGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 573.58, ALogP 1.73, HBA 10, HBD 4, PSA 169.66, QED 0.22
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)COCCOCCNC(=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](CC(C)C)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: WENUJZLSFZIUEI-PBNYIDSXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 3821.34
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: FHKPLLOSJHHKNU-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.52, ALogP 1.96, HBA 9, HBD 0, PSA 100.19, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIKey: HRKJQHKAFOCTGY-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.4, ALogP 3.96, HBA 5, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): COc1cc(Nc2nc3c(c(N4CCCCC4)n2)SC2(CCC2)C3)ccc1-n1cnc(C)c1
InChIKey: AMVOCRIKSXBICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.62, ALogP 5.28, HBA 8, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FYXUGQDHTWRPDY-FIBGUPNXSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.46, ALogP 2.34, HBA 8, HBD 3, PSA 123.06, QED 0.53
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(CC3CCCCC3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: BBOFMQOTQFJXDX-JKJBLDBHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 543.65, ALogP 1.98, HBA 10, HBD 4, PSA 169.66, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3ccccc3)cn2)n(C2CCCCC2)n1
InChIKey: CCNPROUYTQAHKZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.49, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: ZZMNCLDQLYQYKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 294.36, ALogP 1.88, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
InChIKey: UENFJWKMJCYMOB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 540.08, ALogP 3.67, HBA 8, HBD 2, PSA 110.22, QED 0.5
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccccc1
InChIKey: NUHWYFGPJVVHHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1
InChIKey: YBIHJNHOIHMJJN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.85, ALogP 3.67, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIKey: LZFGWSCUXUSZJD-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 711.62, ALogP 4.33, HBA 8, HBD 4, PSA 159.19, QED 0.19
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIKey: SPYPKWOIAJUEGE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 401.45, ALogP 0.84, HBA 9, HBD 1, PSA 124.66, QED 0.67
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: KGVYFBDJZTZLSL-FCDQGJHFSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03283
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 57880 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.75, ALogP 5.08, HBA 4, HBD 2, PSA 78.76, QED 0.32
Compound (SMILES): CCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21
InChIKey: SMKQEYQYYIACKV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.49, ALogP 3.44, HBA 8, HBD 1, PSA 119.36, QED 0.51
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChIKey: XGVXKJKTISMIOW-CYBMUJFWSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.44, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.75
Compound (SMILES): Cc1nc(-c2cc(NC(=O)Cc3n[nH]c(=O)o3)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: JYRPVRZEIIVAOS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.15, ALogP 3.01, HBA 8, HBD 4, PSA 171.8, QED 0.28
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccc(F)c(F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: LYVXDBIEQKGPTI-KSZWDZKGSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.58, ALogP 1.73, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: FHKPLLOSJHHKNU-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 439.52, ALogP 1.96, HBA 9, HBD 0, PSA 100.19, QED 0.6
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
InChIKey: UENFJWKMJCYMOB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 540.08, ALogP 3.67, HBA 8, HBD 2, PSA 110.22, QED 0.5
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccccc1
InChIKey: NUHWYFGPJVVHHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1
InChIKey: YBIHJNHOIHMJJN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.85, ALogP 3.67, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q6R327
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIKey: SPYPKWOIAJUEGE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.45, ALogP 0.84, HBA 9, HBD 1, PSA 124.66, QED 0.67
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChIKey: XGVXKJKTISMIOW-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.84, HBA 5, HBD 2, PSA 77.67, QED 0.75
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)COCCOCCNC(=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](CC(C)C)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: WENUJZLSFZIUEI-PBNYIDSXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3821.34
Compound (SMILES): O=C(Nc1ccccc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: ZZMNCLDQLYQYKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK243 cell membrane
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.36, ALogP 1.88, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(F)cc(-c2cnc3cnccn23)c1
InChIKey: TWNCKQAEKATYMQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 5345 nM (pChEMBL 5.269999980926514)
Descriptors: MW 504.49, ALogP 7.04, HBA 4, HBD 1, PSA 59.29, QED 0.26
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
InChIKey: UENFJWKMJCYMOB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 540.08, ALogP 3.67, HBA 8, HBD 2, PSA 110.22, QED 0.5
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: XLLXNJWERSVYQO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.34, ALogP 3.81, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha5beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccccc2)cc1
InChIKey: DTUYIDRKQUOHOD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.39, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.62
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)COCCOCCNC(=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](CC(C)C)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: WENUJZLSFZIUEI-PBNYIDSXSA-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 BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3821.34
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1O
InChIKey: CZBCTVRFGLSTDF-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1O
InChIKey: CZBCTVRFGLSTDF-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
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)COCCOCCNC(=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](CC(C)C)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: WENUJZLSFZIUEI-PBNYIDSXSA-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 = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 3821.34
Compound (SMILES): COc1cc(Nc2nc3c(c(N4CCCCC4)n2)SC2(CCC2)C3)ccc1-n1cnc(C)c1
InChIKey: AMVOCRIKSXBICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.62, ALogP 5.28, HBA 8, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: KGVYFBDJZTZLSL-FCDQGJHFSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03282
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 57880 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.75, ALogP 5.08, HBA 4, HBD 2, PSA 78.76, QED 0.32
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha5beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3c(c(N4CCCCC4)n2)SC2(CCC2)C3)ccc1-n1cnc(C)c1
InChIKey: AMVOCRIKSXBICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.62, ALogP 5.28, HBA 8, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): COc1cc(Nc2nc3c(c(N4CCCCC4)n2)SC2(CCC2)C3)ccc1-n1cnc(C)c1
InChIKey: AMVOCRIKSXBICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.62, ALogP 5.28, HBA 8, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3c(c(N4CCCCC4)n2)SC2(CCC2)C3)ccc1-n1cnc(C)c1
InChIKey: AMVOCRIKSXBICU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP695 assessed as reduction in amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.62, ALogP 5.28, HBA 8, HBD 1, PSA 68.1, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCCO)CCCC5)n3)cc2F)cn1
InChIKey: FGOJSZMRJXSOEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.56, ALogP 4.64, HBA 8, HBD 2, PSA 80.79, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCF)CCCC5)n3)cc2F)cn1
InChIKey: RDFQILZGGKZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.52, ALogP 5.23, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(Cc5cccnc5)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: BNAYKDZWTZCACN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 632.71, ALogP 2.36, HBA 13, HBD 2, PSA 173.5, QED 0.23
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIKey: GFNCBUDQFXZVNN-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.64, ALogP 2.73, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NSPUHAKNRIBLRN-SQQHQBGRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 472.67, ALogP 6.49, HBA 4, HBD 1, PSA 80.67, QED 0.24
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccc(F)cc3)cnn12
InChIKey: QHUWIGASFIKGKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.26, ALogP 1.61, HBA 5, HBD 2, PSA 91.73, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)C)cc1
InChIKey: BVZVRIHXPPJLEK-RPBINQBJSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1079.17
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2COC2)C(C)(C)C)cc1
InChIKey: NKBZEWGYKXYCGU-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 514.65, ALogP 1.87, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)NC(=O)CO5)CO3)c2c1
InChIKey: NUDDJAUGGKLCBR-YGFACIEFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.51, ALogP 3.04, HBA 7, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccnc3)cnn12
InChIKey: WXBNHJNCZBENCR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 279.26, ALogP 0.87, HBA 6, HBD 2, PSA 104.62, QED 0.57
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: ANCXIWMCVOPPIQ-CSOYKPOESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.49, ALogP 4.73, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc1
InChIKey: OFCMFZVSIVJIET-LVCYWYKZSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.61, ALogP 1.22, HBA 7, HBD 4, PSA 131.86, QED 0.46
Compound (SMILES): C#Cc1cc(C(=O)OC)cc(-c2ncco2)c1
InChIKey: LGQIYRIWZLHAPY-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells assessed as potentiation of EC20 glycine-induced ion flux by HT assay
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 227.22, ALogP 2.11, HBA 4, HBD 0, PSA 52.33, QED 0.58
Compound (SMILES): CC(=O)N1CC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C1
InChIKey: ACOSWKMXFBUZPG-AOHZBQACSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 555.7, ALogP 1.71, HBA 7, HBD 3, PSA 131.94, QED 0.48
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: VGXKMWPNJIWCNF-FYVXYBBASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.58, ALogP 5.9, HBA 3, HBD 1, PSA 63.6, QED 0.34