lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n(-c2ccccc2)n1
InChIKey: ROQWJDWCLPHZCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.52, ALogP 5.27, HBA 7, HBD 3, PSA 122.64, QED 0.32
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc4ccccc4cc3n2)cc1
InChIKey: QLZMCACGDNAWHG-SDNWHVSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.54, ALogP 5.33, HBA 5, HBD 1, PSA 50.28, QED 0.31
Compound (SMILES): CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIKey: UYPDTLHHKDBIQU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 527.29, ALogP 4.68, HBA 5, HBD 4, PSA 115.73, QED 0.33
Compound (SMILES): CN(C(=O)CNC(=O)/C=C/c1cccc(S(=O)(=O)N(C)C)c1)C1CCS(=O)(=O)C1
InChIKey: WZMKBCSFFAOIBA-BQYQJAHWSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP -0.29, HBA 6, HBD 1, PSA 120.93, QED 0.58
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 untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization 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): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: DBWSFEIPLCWNNC-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 520.81, ALogP 6.31, HBA 3, HBD 1, PSA 65.53, QED 0.34
Compound (SMILES): CC(=O)Oc1c(C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: IYCVIMNLFPKSNJ-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: GJEQPQFFDYBYOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 562.46, ALogP 6.86, HBA 5, HBD 4, PSA 124.6, QED 0.2
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: JQWJRFOFKDLCQB-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 584.64, ALogP 4.67, HBA 8, HBD 3, PSA 90.99, QED 0.33
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(OC)cc(C(=O)NC[C@@H](C)O)cc21
InChIKey: PBVMAJIDXFXPLR-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.55, ALogP 3.46, HBA 6, HBD 3, PSA 96.61, QED 0.38
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
InChIKey: RLCUYZYIRNPJGI-UHFFFAOYSA-L
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.94, ALogP 4.75, HBA 7, HBD 2, PSA 114.51, QED 0.33
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1c(Br)c(Br)n2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
InChIKey: IJWHBUQAYDGYBP-UHFFFAOYSA-L
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 633.73, ALogP 6.27, HBA 7, HBD 2, PSA 114.51, QED 0.21
Compound (SMILES): CCCCc1nc(C(F)(F)F)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Na+].[Na+]
InChIKey: UQPUWNAFGBQQBH-UHFFFAOYSA-L
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.49, ALogP 5.12, HBA 7, HBD 2, PSA 114.51, QED 0.3
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: 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 = 2300 nM (pChEMBL 5.639999866485596)
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: 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 = 8000 nM (pChEMBL 5.099999904632568)
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: 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 = 2800 nM (pChEMBL 5.550000190734863)
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 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: 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 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: 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 = 10500 nM (pChEMBL 4.980000019073486)
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: 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 = 2900 nM (pChEMBL 5.539999961853027)
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: Observed inhibition activity against protein phosphatase 2A (PP2A)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 824.98, ALogP 1.18, HBA 9, HBD 9, PSA 282.44, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CSCC(=O)OCC23COC(=O)CSC[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC(=O)OC2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCC(=O)OC3
InChIKey: LKKDUOSJEKZJEF-VHFGQTAESA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 3187.88
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1885.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
InChIKey: VRBRGHOCXOVDKR-SANMLTNESA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 520.74, ALogP 6.21, HBA 5, HBD 1, PSA 87.69, QED 0.09
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: 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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1131.28
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC[C@@H]1C2
InChIKey: LQHGTGMQNZDTCG-CVEARBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@@H]1C2
InChIKey: LQHGTGMQNZDTCG-HZPDHXFCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
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: 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 = 13000 nM (pChEMBL 4.889999866485596)
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: 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 = 8200 nM (pChEMBL 5.090000152587891)
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: 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 = 6400 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: 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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1164.14
Compound (SMILES): O=C1NCCCCN1[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: BXJPUKLMZPKXMB-FNCVBFRFSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested in vivo for its ability to inhibit mouse kidney cytidine deaminase (CDA)
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 246.26, ALogP -1.77, HBA 5, HBD 4, PSA 102.26, QED 0.44
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 aorta
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
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 aorta
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 2700 nM (pChEMBL 5.570000171661377)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human 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): COCC(=O)N1CCC(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIKey: OTTRSTVNYKSQOK-LJQANCHMSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.6, ALogP 5.08, HBA 5, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c1
InChIKey: RHULUCAEITWUQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.36, ALogP 3.55, HBA 3, HBD 2, PSA 68.25, QED 0.72
Compound (SMILES): NCc1cc(=O)c2cc(C#Cc3ccccc3)ccc2[nH]1
InChIKey: GEQDUPJECREPAJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 274.32, ALogP 2.39, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12
InChIKey: DCJARECRZRVLPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expression system using ATP as substrate incubated for 1 to 2 hrs by transcreener ADP assay based fluorescence correlation spectroscopic analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.84, ALogP 2.82, HBA 6, HBD 2, PSA 116.46, QED 0.62
Compound (SMILES): CN(CCO)Cc1ccc(-c2n[nH]c3nc(-c4ccc(O)cc4)ccc23)o1
InChIKey: UFGLYQYOVADYLY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 83.15 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.41, ALogP 3.01, HBA 6, HBD 3, PSA 98.41, QED 0.49
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc(Br)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: VFDWBUDGOSDSNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 40340 nM (pChEMBL 4.389999866485596)
Descriptors: MW 484.4, ALogP 3.13, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cnc(N)cc23)c1
InChIKey: WKZOJNOLERGVKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.35, ALogP 2.45, HBA 3, HBD 3, PSA 80.72, QED 0.62
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCNC(=N)N)nc12
InChIKey: RSVQGELPHGKSOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.6, ALogP 3.73, HBA 7, HBD 5, PSA 141.28, QED 0.08
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LMTIFFDMKBRADE-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 759.56, ALogP 5.22, HBA 6, HBD 4, PSA 142.7, QED 0.12
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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 571.63, ALogP 3.77, HBA 7, HBD 5, PSA 182.57, QED 0.06
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2
InChIKey: KEFYFBOWXFECTP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.61, ALogP 3.45, HBA 6, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): N#Cc1cnc2ccccc2c1
InChIKey: QZZYYBQGTSGDPP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 154.17, ALogP 2.11, HBA 2, HBD 0, PSA 36.68, QED 0.58
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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.59, ALogP 4.15, HBA 7, HBD 4, PSA 158.41, QED 0.07
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)n2cncc2c1=O
InChIKey: QSDMFZZGRFTCSX-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.42, ALogP 2.35, HBA 6, HBD 0, PSA 68.84, QED 0.64
Compound (SMILES): O=C1S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1c1ccccc1
InChIKey: JIFWMHSQZZDNIB-ATVHPVEESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.49, ALogP 5.55, HBA 6, HBD 1, PSA 79.2, QED 0.44
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 BD1 (44 to 170 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 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.82, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): c1ccc(Cc2c(N3CCOCC3)nc(-c3ccccn3)nc2N2CCOCC2)cc1
InChIKey: FISYWANMDJNKHH-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.51, ALogP 2.8, HBA 7, HBD 0, PSA 63.61, QED 0.63
Compound (SMILES): Nc1nnc(Sc2ccc([N+](=O)[O-])c3nonc23)s1
InChIKey: INJHBVXQDDZNKB-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal His6 tagged Srt A using Abz-Leu-Pro-Glu-Thr-Gly-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 296.29, ALogP 1.72, HBA 10, HBD 1, PSA 133.86, QED 0.57
Compound (SMILES): CN1N=C(SCc2ccc(Cl)cc2Cl)Sc2c1cnn(C)c2=O
InChIKey: PIAWQVCBQLTEIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity against GPR65 (unknown origin) transfected in human HEK293T cells incubated for 15 mins by luminescence counter analysis
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 387.32, ALogP 3.83, HBA 7, HBD 0, PSA 50.49, QED 0.78
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QATIKBIGSDAPRI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (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): Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3c3ccccc3)nc2n1
InChIKey: KLYBAVPNMLYUOI-HXUWFJFHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.48, ALogP 3.42, HBA 7, HBD 0, PSA 81.21, QED 0.44
Compound (SMILES): COCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: IOSZYCYVGXOZKK-JGHKVMFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.01, ALogP 3.89, HBA 6, HBD 2, PSA 114.7, QED 0.45
Compound (SMILES): O[C@H]1C(Cc2ccccc2)(Cc2ccccc2)CCC[C@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: RNFUQVUWPZLHNK-FIRIVFDPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.61, ALogP 6.58, HBA 3, HBD 1, PSA 38.05, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccc(Cl)s4)n23)cc1
InChIKey: APPLZWSQZGKEGP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 822.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.94, ALogP 4.7, HBA 6, HBD 2, PSA 82.22, QED 0.46
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cnn(C)c1C(F)(F)F
InChIKey: MRFGDUKPJLCVTQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 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 487.44, ALogP 2.98, HBA 9, HBD 2, PSA 122.11, QED 0.44
Compound (SMILES): NC(=S)c1cccc(-c2cn(CO)c3ccccc23)c1
InChIKey: RJHWXQRPTCRMKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.37, ALogP 2.89, HBA 3, HBD 2, PSA 51.18, QED 0.73
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnccc4C)cc3s1)CCNC2
InChIKey: PEMBLXVAZBYCRU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
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 terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 357.41, ALogP 1, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: DYXMHFIRBKXHTB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.26, ALogP 3.64, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](OCc3cnc(Cl)s3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RFNQXVUUASQVAI-GFCCVEGCSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.92, ALogP 2.06, HBA 9, HBD 1, PSA 110.41, QED 0.49
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: HJUCGPGYZRSDDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 452.64, ALogP 5.52, HBA 5, HBD 1, PSA 53.01, QED 0.3
Compound (SMILES): CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnc4ccccc4c3)nc21
InChIKey: UUQYAYZHKYVLFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.44, ALogP 5.48, HBA 6, HBD 0, PSA 69.38, QED 0.37
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 1 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): COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CC=C(C)C
InChIKey: IPYCPCJUJUOMSX-XYOKQWHBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.88, ALogP 5.47, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCCC3)cc(OC)n1
InChIKey: YEGWEZNQGSXHHQ-ZQWAWDFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.59, ALogP 6.27, HBA 7, HBD 1, PSA 76.94, QED 0.22
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC(C)C(C)O)nc12
InChIKey: YTBSXGFHNUZQEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.6, ALogP 5.01, HBA 7, HBD 3, PSA 99.61, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2c(sc3ncn(CCc4c(Cl)ccc(Cl)c4F)c(=O)c23)C1
InChIKey: VFJDKUDBQVGZAS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.42, ALogP 3.31, HBA 6, HBD 0, PSA 75.51, QED 0.5
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: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 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(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: DHMCXOZMSNFTLN-WTDSBHICSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1223.41
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 recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 497.41, ALogP 4.09, HBA 6, HBD 1, PSA 87.15, QED 0.62
Compound (SMILES): Cc1cc(OCC2CC2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: QHJZPGLGYZVUIL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.43, ALogP 2.55, HBA 4, HBD 2, PSA 84.5, QED 0.73
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
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 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 976.11, ALogP -1.88, HBA 13, HBD 14, PSA 389.27, QED 0.02