lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CC(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CC1=O
InChIKey: YQSSRDYMNPXPAR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.58, ALogP 3.69, HBA 5, HBD 2, PSA 87.46, QED 0.42
Compound (SMILES): Cl.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: DRHSWSSVIKDJME-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length active AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate/PDK1/MAPKAPK2/DOPS/DOPC/PtdIns(3,4,5)P3 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): CC1(CN)CCN(c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)CC1
InChIKey: OWJVXNYVTUXGIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.44, ALogP 2.9, HBA 6, HBD 2, PSA 87.9, QED 0.82
Compound (SMILES): Cc1nc2ccc(Nc3cc(NC4CCN(c5ccc(C#N)cn5)CC4)c(C(N)=O)cn3)cc2o1
InChIKey: IKINARUZYCOZSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.52, ALogP 3.72, HBA 9, HBD 3, PSA 145.99, QED 0.39
Compound (SMILES): Cc1nccc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIKey: QMXNMZVWAITDFL-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.35, ALogP 1.88, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: JQWJRFOFKDLCQB-QFIPXVFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 584.64, ALogP 4.67, HBA 8, HBD 3, PSA 90.99, QED 0.33
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
InChIKey: RLCUYZYIRNPJGI-UHFFFAOYSA-L
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Receptor binding affinity for Angiotensin II receptor, type 2 determined
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 475.94, ALogP 4.75, HBA 7, HBD 2, PSA 114.51, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: KPHDULNFTPYUFI-DXFBXFEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 4107.84
Compound (SMILES): Cc1ccc(CCNC(=O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(=O)CCC(C)C)C(=O)NCCCC2CCCCC2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(Br)cc2)cc1
InChIKey: AIEANSDAMZZZRZ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1099.27
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(=O)NCC1CCCCC1)C(=O)NCCCC1CCCCC1
InChIKey: ILRKSYCYZCXIFW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1205.19
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(=O)CCC1CCCCC1)C(=O)NCCCC1CCCCC1
InChIKey: ZENXIMUXWXBCEI-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1204.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: VXEVKSKAINMPFG-QWUNSSNDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 3753.28
Compound (SMILES): C=CCNC(=O)NC(CCC(=O)O)CN(C(=O)NCCCC1CCCCC1)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: ZMGZFCVVUBJBAF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1149.08
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(=O)Cc1ccccc1)C(=O)NCCCC1CCCCC1
InChIKey: HOKOUJKXFMCMKO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1184.13
Compound (SMILES): Cc1ccc(CCNC(=O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(=O)CCC(C)C)C(=O)NCCCC2CCCCC2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc2ccc(F)cc2)cc1
InChIKey: MSMPCMQXSXQQJE-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1038.36
Compound (SMILES): C/C=C1\C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: IXBQSRWSVIBXNC-DDCDXWDOSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition activity against protein phosphatase 2A (PP2A), activity taken from literature
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 824.98, ALogP 1.18, HBA 9, HBD 9, PSA 282.44, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: RBQRPVYHDUYUMZ-HXUJBDNLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1885.18
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CCCC(=O)O)CN(C(=O)NCCCC1CCCCC1)[C@@H](CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)[C@@H](CCCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(F)cc1
InChIKey: HGWRCUJWOGQOJP-HYGNTPKVSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1131.28
Compound (SMILES): Cc1ccc(CCNC(=O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(=O)CCC(C)C)C(=O)NCCCC2CCCCC2)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCCc2ccc(F)cc2)cc1
InChIKey: CCIFGPJUSMTRPS-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1052.39
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)NCCCC1CCCCC1
InChIKey: ASQXURAXPYLIJU-DTPPOCSKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1163.11
Compound (SMILES): NCCCCC(CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC1CCCCC1
InChIKey: HNLKTYSAPFGWPW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1109.02
Compound (SMILES): CC(C)CCC(=O)NC(CCC(=O)O)CN(C(=O)NCCCC1CCCCC1)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(Br)cc1
InChIKey: IEQDZRWPNBKWNA-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of GST-tagged HDMX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDMX binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1164.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZHRYDGYRZIWZPS-RAALVGGVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat atrium
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 2563.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LXPHPKVWHQLBBA-CCDLUKFXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat atrium
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2515.8
Compound (SMILES): CC(C)CCC(=O)NC(CCC(=O)O)CN(C(=O)NCCCC1CCCCC1)C(CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)C(CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccc(F)cc1
InChIKey: MNIASBCRMYNSSY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of HDM2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of HDM2 binding to p53 protein by fluorescence anisotropy competition method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1103.23
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-WDEREUQCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@H]2CC[C@@H](C1)O2
InChIKey: SOOSDOUTIZJYOW-XEMDLRDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.92, ALogP 3, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2
InChIKey: REZSPXZZCJTZIK-XEMDLRDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.46, ALogP 2.48, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C[C@H]2CC[C@@H](C1)O2
InChIKey: REZSPXZZCJTZIK-YRWFTTLQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.46, ALogP 2.48, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): Cc1nnc2sc(C(O)c3ccncc3)c(N)c2c1C
InChIKey: MKIBHENDPWXMCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 2.37, HBA 6, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12
InChIKey: DCJARECRZRVLPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 517.91, ALogP 3.95, HBA 8, HBD 2, PSA 127.68, QED 0.35
Compound (SMILES): CCOc1nc2ccc(C#C[C@@](C)(O)c3ncc(C)o3)cc2n1-c1ccnc(N)n1
InChIKey: HZWIAHGTTPPVAC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 404.43, ALogP 2.35, HBA 9, HBD 2, PSA 125.11, QED 0.5
Compound (SMILES): CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: GMBPVBVTPBWIKC-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding Assay: Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by competition binding assay (Schilling K. and Liao S., The Prostate, 1984; 5(6):581-588). Cytosol preparations and 1 nM [3H]mibolerone were incubated with increasing concentrations of test compounds. To determine non-specific binding, parallel incubations were carried out using excess of unlabelled testosterone. After incubation, bound and free steroids were separated by treatment with dextran-coated charcoal suspension. Bound radioactivity was determined by counting of supernatant fraction in scintillation fluid. Radioactivity was measured using a Microbeta counter. All data points were done as quadrublicates. Dissociation constant of [3H]mibolerone for rat androgen receptor was determined by saturation binding assay obtained from ventral prostates of castrated rats essentially as described (Isomaa V. et al., Endocrinology, 1982; 111(3):833-843).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 396.84, ALogP 2.82, HBA 6, HBD 2, PSA 116.46, QED 0.62
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc(Br)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: VFDWBUDGOSDSNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 28430 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.4, ALogP 3.13, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cc(C(=O)O)cc(-c2cc(OCC)cc(C(=O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: IOPZBZVVVAVYCY-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 571.63, ALogP 3.77, HBA 7, HBD 5, PSA 182.57, QED 0.06
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(F)(F)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: KLWCQQLVUFBCSJ-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.59, ALogP 4.15, HBA 7, HBD 4, PSA 158.41, QED 0.07
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: VQSVXNBRYCHOIV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 441.41, ALogP 3.62, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cc1nn(Cc2ccc(CN)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: WETKNYRTUMCFIZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 309.39, ALogP 3.81, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(OCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1
InChIKey: QNCXKDYQAJKKNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.51, ALogP 2.82, HBA 10, HBD 2, PSA 135.48, QED 0.21
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4Cl)ccc1c23
InChIKey: JCZSBVZAGIPHRO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.82, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QATIKBIGSDAPRI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.7, ALogP 3.32, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COC1CCCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)C1
InChIKey: CHDRRDYKORCBHQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.41, ALogP 1, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: HJUCGPGYZRSDDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 452.64, ALogP 5.52, HBA 5, HBD 1, PSA 53.01, QED 0.3
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)c2)cc1
InChIKey: SVEONBSPQYEXLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 3.62, HBA 5, HBD 2, PSA 109.15, QED 0.49
Compound (SMILES): CCN(CC)CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: CVSBPLHZHZWNDG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 609.7, ALogP 1.79, HBA 12, HBD 0, PSA 122.05, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CC(C)(C)CC3)CC1
InChIKey: DYEOTXNJHDAUDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 2.62, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CC(C)C(=O)N1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1
InChIKey: GURAFZGTBDTXAS-NVMNQCDNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.41, ALogP 4.09, HBA 6, HBD 1, PSA 87.15, QED 0.62
Compound (SMILES): COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
InChIKey: HEUMLQGYGXEOHM-UPOJZSHJSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Binding affinity to human IRK1 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 942.11, ALogP 3.03, HBA 14, HBD 5, PSA 242.86, QED 0.06
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: QCRARGKDKYQISO-XZLFUWJJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.11, ALogP -1.88, HBA 13, HBD 14, PSA 389.27, QED 0.02
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: AEFZUARQXKQPMD-HSZRJFAPSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 520.68, ALogP 4.16, HBA 7, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: HTKKZFHRVQOQBO-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.66, ALogP 8.1, HBA 4, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cccc(Cl)c2)C1
InChIKey: AXPMSQIOXVAZHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 263.73, ALogP 2.47, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GILSQODPQQPYEP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): CCCn1c(NC(=O)c2cccnn2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: DHTUFKHZZBKDJP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.37, ALogP 1.6, HBA 7, HBD 2, PSA 125.02, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: ISHYXOBGJZCGFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.57, ALogP 3.34, HBA 8, HBD 1, PSA 101.53, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: BGBOSKWETYZRHT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.61, ALogP 3.21, HBA 10, HBD 2, PSA 122.23, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c(OC)c1
InChIKey: QPVPNPXRQWZEQM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.61, ALogP 6.85, HBA 6, HBD 1, PSA 82.69, QED 0.21
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O
InChIKey: VDINOEOOUILKFN-AKJBCIBTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.53, ALogP 2.92, HBA 5, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): CC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIKey: SAOAUPAMDGJOJA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 3.45, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2(C3)Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3C2)[nH]1)C(C)C
InChIKey: PBGKFYFBYNXFHV-GHCZYRNDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 804.99, ALogP 6.44, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIKey: UXNVVKWCGHAZIW-RASRKNKNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.67, ALogP 7.23, HBA 2, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): Cl.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: YYAPBRHULQSHKM-SRWXHXHESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in sDMA production incubated for 48 hrs by immunohistochemistry analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.47, ALogP -0.15, HBA 9, HBD 4, PSA 121.69, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl
InChIKey: HEVVLFVAUFXERT-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 703.62, ALogP 8.24, HBA 8, HBD 1, PSA 108.05, QED 0.16
Compound (SMILES): Cc1c(-c2ccnc(Cl)c2)ccc2c1CCNC2=O
InChIKey: ZBKMXGIOCRPJSN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 272.74, ALogP 3, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SEVYDVWEYJOUSZ-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 512.61, ALogP 4.03, HBA 8, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1
InChIKey: HNGNJNXHCQAHBJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 298.27, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): O=C(CCCCCO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: BNBCMTBCSDZOLC-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 566.46, ALogP 2.94, HBA 8, HBD 1, PSA 132.49, QED 0.14
Compound (SMILES): O=C(c1cn[nH]c1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: OOWYDYSLPFQTBZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.41, ALogP 2.22, HBA 4, HBD 1, PSA 81.66, QED 0.92
Compound (SMILES): CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: SKWKPUDZFINNSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.33, ALogP 2.27, HBA 5, HBD 1, PSA 95.69, QED 0.81
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HQKCBVUYHIHQLB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.44, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): Sc1nnc2c3c(nc(-c4ccccc4Cl)n12)sc1ccccc13
InChIKey: HTIGLPOMZQFZIR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 368.87, ALogP 5.1, HBA 6, HBD 1, PSA 43.08, QED 0.42
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: NGWLKFVMSQZGRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 2, PSA 75.21, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C(N)=O)n[nH]c3C)cc2)n[nH]1
InChIKey: OTCSUNIYBXRXQU-IAGOWNOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: FLAP Binding Assay (Test A): Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591. IC50 values were determined by plotting % inhibition versus log compound concentration and using a one site dose response model.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.5, ALogP 3.14, HBA 5, HBD 4, PSA 146.62, QED 0.44
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: RXDWJNODTRVCER-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of GST-tagged human ROS cytoplasmic domain (1883 to 2347 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.72, ALogP 2.7, HBA 10, HBD 3, PSA 121.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HNMGNQLZEXZQMB-OTZFQDRUSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (786 to 826 residues) (unknown origin)/p300 (unknown origin) protein-protein interaction by ITC
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 966.11, ALogP -3.89, HBA 13, HBD 14, PSA 429.62, QED 0.02
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: CERHJURNDKCFRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506.66, ALogP 4.78, HBA 9, HBD 2, PSA 107.31, QED 0.26
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1
InChIKey: IOMBOHIUXYPFPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4ccc(NC#N)cc4)ncn3)cc2)CC1
InChIKey: BJSVOGDCUZFUEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.52, ALogP 3.48, HBA 8, HBD 3, PSA 92.14, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1
InChIKey: BWLSPMQJSCACLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.39, ALogP 3.8, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CIYVDOLHZQTJRJ-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.58, ALogP 2.14, HBA 8, HBD 5, PSA 201.5, QED 0.06
Compound (SMILES): CNC(=O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WMSNBGASPSHJJO-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 391.91, ALogP 1.3, HBA 6, HBD 3, PSA 103.17, QED 0.66
Compound (SMILES): CC[C@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-CBDDHIJMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): O=C1N[C@@H]2CCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCB(O)O
InChIKey: YBAFTIVPWJJYBI-WZYRSQIMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.51
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XGZSERITXNOYIW-YCNRIXNZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1848.08
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(C(=O)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: GVIREMXPPOOMKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.47, ALogP 3.3, HBA 8, HBD 2, PSA 133.14, QED 0.41