lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
InChIKey: YVAFBXLHPINSIK-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition EG5 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.71, ALogP 2.42, HBA 7, HBD 3, PSA 119.97, QED 0.46
Compound (SMILES): CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: QKVKOFVWUHNEBX-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin) assessed as reduction in triglyceride tranfer
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 693.73, ALogP 8.38, HBA 3, HBD 2, PSA 61.44, QED 0.13
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XWNBGDJPEXZSQM-VZOBGQTKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Meriones unguiculatus
UniProt: Q5DUB1
Assay: Displacement of [3H]GR205171 from Mongolian gerbil brain NK1 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 628.63, ALogP 6.8, HBA 3, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: ULBPPCHRAVUQMC-RWOHWRPJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant using C12-BODIPY-GlcCer as substrate incubated for 5 mins prior to substrate addition measured after 30 to 45 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)[O-])c2)S(=O)(=O)c2cccnc2)cc1.[Na+]
InChIKey: SVNBMCJEDANCKY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]prostaglandin E2 from human EP2 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): Cl.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: IKQFRXPMBGQJGE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT D816V mutant (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O
InChIKey: IXPBPUPDRDCRSY-YLZLUMLXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 696.96, ALogP 8.74, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIKey: NVPXUFQLKWKBHK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Cellular Functional Assay: Human CHO cells expressing the recombinant human prostanoid EP2 receptor were suspended in assay medium (HBSS buffer (Invitrogen) containing 20 mM HEPES (pH7.4) and 500 μM isobutyl-methylxanthine IBMX) and plated out to yield approximately 1×104 cells/well in a 96-well. Following this, cells were incubated with agonists for 30 min in the presence of the test compounds. For stimulated control measurements, separate assay wells contain 10 μM PGE2 (control specific agonist). All incubations were carried out at 37° C. in a 5% CO2 atmosphere. Following incubation, the amount of cAMP in each well was determined by HTRF method. The cells are lysed and the fluorescence acceptor (D2-labeled cAMP) and fluorescence donor (anti-cAMP antibody labeled with europium cryptate) are added.
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 520.61, ALogP 3.99, HBA 8, HBD 0, PSA 103.62, QED 0.28
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIKey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): Br.CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2
InChIKey: UNMBLVOFOAGGCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at thrombin receptor in human platelet rich plasma assessed as inhibition of thrombin-induced platelet aggregation preincubated for 3 mins followed by thrombin addition measured after 6 mins by aggregometer
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 527.64, ALogP 4.79, HBA 7, HBD 1, PSA 84.32, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RFQHCLMGLJGZNV-UXXOMSPDSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.71, ALogP 5.8, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl
InChIKey: DHYPGRVMIOATAE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origin) transfected in insect sf9 cells after 90 mins by wallac counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O
InChIKey: ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 386.44, ALogP 1, HBA 6, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: USNRYVNRPYXCSP-JUGPPOIOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Affinity Phenotypic Cellular interaction (Alamar Blue™ assay (growth inhibition of H3255 cells expressing both EGFR and HER2)) EUB0000596aBDA EGFR
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O
InChIKey: BSPLGGCPNTZPIH-IPZCTEOASA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of GST-tagged ErbB4 expressed in sf9 cells by ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: FGQFOYHRJSUHMR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells by assessed as [14C]urate uptake preincubated for 5 mins followed by [14C]urate addition and measured after 10 mins by liquid scintillation counting method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.29, ALogP 4.24, HBA 5, HBD 1, PSA 68.01, QED 0.64
Compound (SMILES): CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12.Cl
InChIKey: DCLVURDKBXJXFG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.43, ALogP 2.42, HBA 6, HBD 3, PSA 104.04, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Competitive inhibition of FLT3 ITD mutant (unknown origin) in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.O=P(O)(O)O
InChIKey: FCCGJTKEKXUBFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length recombinant PARP-1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIKey: QBIYUDDJPRGKNJ-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 papain-like protease (1564 to 1878 residues) expressed in Escherichia coli Rosetta (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 363.4, ALogP 1.34, HBA 6, HBD 0, PSA 77.96, QED 0.5
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: XRWSZZJLZRKHHD-WVWIJVSJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 748.3, ALogP 3.85, HBA 10, HBD 3, PSA 182.33, QED 0.29
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: PAFKTGFSEFKSQG-PAASFTFBSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.56, ALogP 5.81, HBA 3, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: KCEHVJZZIGJAAW-FERBBOLQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 386.45, ALogP 2.38, HBA 6, HBD 4, PSA 100.05, QED 0.58
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
InChIKey: XNBRWUQWSKXMPW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human recombinant adenosine receptor A2b
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.51, ALogP 2.52, HBA 7, HBD 2, PSA 87.16, QED 0.81
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: MHFMTUBUVQZIRE-WINRQGAFSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1b NS4B assessed as inhibition constant
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 799.99, ALogP 4.99, HBA 9, HBD 2, PSA 164.31, QED 0.23
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O
InChIKey: OGCNTTUPLQTBJI-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChIKey: AXQACEQYCPKDMV-RZAWKFBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 570.65, ALogP 3.48, HBA 9, HBD 4, PSA 141.18, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2BR (unknown origin)
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.58, ALogP 4.72, HBA 5, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: MKMPWKUAHLTIBJ-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Competitive reversible inhibition of DPP4 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 398.44, ALogP 1.14, HBA 7, HBD 1, PSA 90.45, QED 0.83
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
InChIKey: UYXOLEHMGDKCEI-OKBORMFFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1613.3
Compound (SMILES): CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: GUYPYYARYIIWJZ-CYEPYHPTSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 623.72, ALogP 4.04, HBA 8, HBD 2, PSA 128.23, QED 0.44
Compound (SMILES): CCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)=C1C(=O)OC(C)(C)OC1=O
InChIKey: HGLFNRGXRCKGSW-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 634.9, ALogP 9.12, HBA 7, HBD 2, PSA 88.1, QED 0.08
Compound (SMILES): COc1ccc(C[C@@H](CN[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)cc1
InChIKey: IDXCXSCCZNCXCL-XMADEQCMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human cloned Bradykinin receptor B2 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1098.3
Compound (SMILES): C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+].[Na+]
InChIKey: VWIKDHUBYGYUKW-HXFTUNQESA-L
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 562.67, ALogP 7.5, HBA 4, HBD 4, PSA 131.96, QED 0.22
Compound (SMILES): Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChIKey: VDOSWXIDETXFET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CC(=O)NCCCCCC(=O)O
InChIKey: WDSCBUNMANHPFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 173.21, ALogP 0.77, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
InChIKey: BHXLLRXDAYEMPP-SBGRAJFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.57, ALogP -3.16, HBA 13, HBD 4, PSA 205.1, QED 0.11
Compound (SMILES): O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]
InChIKey: QGNBTYAQAPLTMX-UHFFFAOYSA-L
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.18, ALogP 0.34, HBA 4, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl
InChIKey: VPNGEIHDPSLNMU-MERQFXBCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 749.03 nM (pChEMBL 6.130000114440918)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
InChIKey: ACEWLPOYLGNNHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.4, ALogP 4.13, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: JCLHQFUTFHUXNN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.36, ALogP 3.01, HBA 8, HBD 2, PSA 127.18, QED 0.39
Compound (SMILES): CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VXLCNTLWWUDBSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.8, ALogP 0.43, HBA 5, HBD 3, PSA 118.36, QED 0.73
Compound (SMILES): CN(C)CCN1c2ccccc2Sc2ccccc21
InChIKey: PFAXACNYGZVKMX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 3325 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.4, ALogP 3.85, HBA 3, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: MFBMYAOAMQLLPK-FZNHGJLXSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.57, ALogP 3.31, HBA 7, HBD 1, PSA 106.97, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: KBEZZLAAKIIPFK-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 255.41, ALogP 3.68, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)CC1
InChIKey: QBTSPDQKRVMTRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.63, ALogP 3.38, HBA 9, HBD 1, PSA 114.25, QED 0.21
Compound (SMILES): CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
InChIKey: ZLVMAMIPILWYHQ-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.54, ALogP 2.67, HBA 9, HBD 2, PSA 129.26, QED 0.35
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O
InChIKey: IEMDOFXTVAPVLX-YWQHLDGFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 785.97, ALogP 2.44, HBA 15, HBD 4, PSA 199.98, QED 0.18
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.O
InChIKey: XJPQOSJARVVBIU-PLFKSMQJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at mGLUR3 in rat cerebral cortex assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1
InChIKey: DOTIMEKVTCOGED-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 590.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 304.82, ALogP 2.74, HBA 3, HBD 1, PSA 35.16, QED 0.94
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: OJGQFYYLKNCIJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Kd = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 266.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.6, QED 0.79
Compound (SMILES): CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
InChIKey: QLTVVOATEHFXLT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 0.76, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: DKMVJQCQTCLYIF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 342.46, ALogP 2.95, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C/C=C/C=N\NC(=O)c1ccncc1
InChIKey: YLWYNCPRXFCNLQ-OBBGFGQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 189.22, ALogP 1.37, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.8, ALogP 5.62, HBA 8, HBD 4, PSA 133.91, QED 0.13
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIKey: YUWPMEXLKGOSBF-GACAOOTBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 3.3, HBA 5, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1
InChIKey: ZKUDBRCEOBOWLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 449.53, ALogP 1.73, HBA 7, HBD 3, PSA 133.64, QED 0.59
Compound (SMILES): O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
InChIKey: PXUIZULXJVRBPC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at dopamine D4 receptor (unknown origin)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 479.07, ALogP 4.74, HBA 4, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1
InChIKey: ZEASXVYVFFXULL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 202.24, ALogP 0.95, HBA 3, HBD 1, PSA 52.02, QED 0.74
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.Cl
InChIKey: MFLVZFXCSKVCSH-URBRKQAFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): C[C@@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-JGVFFNPUSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of His6-tagged human recombinant DNMT3b expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21.Cl
InChIKey: NNEACMQMRLNNIL-CTHHTMFSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to high-affinity state of D2L receptor (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIKey: WZGBZLHGOVJDET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.88, ALogP 4.51, HBA 6, HBD 0, PSA 81.27, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.53, ALogP 3.85, HBA 11, HBD 0, PSA 120.87, QED 0.32
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(OC(=O)/C=C/c2ccccc2)c2ccccc2S1(=O)=O
InChIKey: GPUVGQIASQNZET-CCEZHUSRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 3.28, HBA 6, HBD 1, PSA 105.67, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
InChIKey: YBCPYHQFUMNOJG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CNC1Cc2ccccc2N(C)c2ccccc21
InChIKey: YXVZOBVWVRFPTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.33, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CC(C)N1CCOC(c2cccc(C(F)(F)F)c2)C1
InChIKey: FVYUQFQCEOZYHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.3, ALogP 3.49, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 3.86, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): O=C(Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl)c1ccco1
InChIKey: SBJGFIXQRZOVTO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.19, ALogP 3.58, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): c1ccc2c(SC3=NCCN3)c[nH]c2c1
InChIKey: JENBDJGHNIOHAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.3, ALogP 2.22, HBA 3, HBD 2, PSA 40.18, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(c2ncccn2)CC1
InChIKey: MPLTZRTXQLNGED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.47, ALogP 0.83, HBA 7, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: RXXXPZYBZLDQKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.28, ALogP 0.14, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): CCCCOc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1
InChIKey: JYCBKPOKWDDOOV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 343.5, ALogP 4.74, HBA 3, HBD 2, PSA 36.53, QED 0.56
Compound (SMILES): C#CCOc1ccc(N)cc1C(=O)NCCCC
InChIKey: DXHYQIJBUNRPJT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 1.81, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1
InChIKey: DDDQVDIPBFGVIG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.82, ALogP 1.61, HBA 5, HBD 2, PSA 79.9, QED 0.84
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cnc(N)s2)cc1
InChIKey: KVEZIRCKNOTGKY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 1.14, HBA 6, HBD 2, PSA 99.07, QED 0.78
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C#N)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: BNTAPIYHWPPFBW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.75, ALogP 1.21, HBA 7, HBD 2, PSA 134.59, QED 0.6
Compound (SMILES): CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIKey: KYHFRCPLIGODFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.34, ALogP 2.08, HBA 7, HBD 2, PSA 123.21, QED 0.5
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChIKey: DJWYOLJPSHDSAL-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.73, ALogP -1.63, HBA 10, HBD 8, PSA 197.32, QED 0.07
Compound (SMILES): CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
InChIKey: FUSNOPLQVRUIIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human full length PI5P4Kalpha expressed in Escherichia coli BL21(DE3) pre-incubated for 15 mins followed by ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 394.36, ALogP 2.64, HBA 5, HBD 3, PSA 113.24, QED 0.74
Compound (SMILES): CN1CCC2=C(C1)c1ccccc1Cc1ccccc12
InChIKey: GVPIXRLYKVFFMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 543.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 261.37, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: CILIXQOJUNDIDU-ASQIGDHWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3752.14
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: XWTIDFOGTCVGQB-FHIVUSPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.56, ALogP 3.99, HBA 5, HBD 1, PSA 80.67, QED 0.39
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O
InChIKey: PSWOBQSIXLVPDV-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): CC1(CCN2CCCCC2)C(=O)CCc2ccccc21
InChIKey: RVXGRCNWGOHSDE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.4, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): O=C(NNCS(=O)(=O)O)c1ccncc1
InChIKey: GQZQCROBCYNTMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.23, ALogP -0.84, HBA 5, HBD 3, PSA 108.39, QED 0.46
Compound (SMILES): CC(Cc1ccccc1)[n+]1[cH-]/c(=N/C(=O)Nc2ccccc2)on1
InChIKey: DMHQLXUFCQSQQQ-JZJYNLBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.37, ALogP 2.62, HBA 3, HBD 1, PSA 71.37, QED 0.59
Compound (SMILES): C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.44, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1c2ccccc2Sc2ccc(CC(=O)O)cc21
InChIKey: LMINNBXUMGNKMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 271.34, ALogP 3.55, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
InChIKey: NFQIAEMCQGTTIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.39, ALogP 3.45, HBA 5, HBD 1, PSA 89.37, QED 0.57
Compound (SMILES): NC(=O)c1[nH]nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: XESARGFCSKSFID-FLLFQEBCSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Inhibition of human ODCase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 259.22, ALogP -2.63, HBA 7, HBD 6, PSA 161.92, QED 0.35