lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3ccco3)c2)n1
InChIKey: XVENSPSNGKQDSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 260.3, ALogP 3.44, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3cccs3)c2)n1
InChIKey: QWDIWISACFHQBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SNBRGUXPTBDQMP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.06, ALogP 8.5, HBA 3, HBD 1, PSA 38.33, QED 0.23
Compound (SMILES): C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: MAHXPPTYZZUPIK-SALYICCVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: CZCMZYYRRYEIHW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.9, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O
InChIKey: NITORXWTOQDAKV-XDWAVFMPSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.68, ALogP -2.02, HBA 9, HBD 7, PSA 203.03, QED 0.19
Compound (SMILES): OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)(C(F)(F)F)C(F)(F)F
InChIKey: AJGJMWUDDSWHOG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.92, ALogP 8.02, HBA 4, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: DOFJFNAZXDVIHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 546.11, ALogP 8.26, HBA 4, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CC/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: JHCKCVANBRYNHF-AVIWDUSBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
InChIKey: SXTGIQPZHCJWLD-XMWHSCMZSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1020.24
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XGDDIYHUJYWFFZ-NBPZMBJASA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 889, ALogP -4.42, HBA 15, HBD 13, PSA 347.94, QED 0.08
Compound (SMILES): N#Cc1cccc(-c2cnn(-c3ccccn3)c2)c1
InChIKey: WCEMBGUJGXXYCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: MRBWBFJXHIUJNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.92, ALogP 7.31, HBA 4, HBD 1, PSA 42.35, QED 0.32
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TWQUOUJLNRGSRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.43, ALogP 6.06, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WYTFAQBIDABWBM-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: KWPCKPAAXWLVFU-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 557.56, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CC1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: AVHXUWPFOZVLBX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.08, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: CYHPFZLFUXOCJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.41, ALogP 5.32, HBA 6, HBD 1, PSA 68, QED 0.42
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
InChIKey: YRAFBVUQILDIDH-VOTSOKGWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 34564 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.35, ALogP 4.29, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): OC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: JCCQFQOPADDTRS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.92, ALogP 6.41, HBA 5, HBD 2, PSA 62.58, QED 0.31
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 4017 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.59, ALogP 6.32, HBA 2, HBD 2, PSA 62.23, QED 0.38
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: MYSOMHSTKVRJRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.47, ALogP 4.82, HBA 8, HBD 1, PSA 86.46, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(OCc2ccccc2)c1
InChIKey: NOUCOYNKCVTYDV-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 494.61, ALogP 4.34, HBA 6, HBD 3, PSA 100.65, QED 0.27
Compound (SMILES): O=C(O)Cc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PNVFGVWWQZJNKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.94, ALogP 6.94, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): N#CC(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SXDFNJNZJPSKSR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.93, ALogP 6.27, HBA 5, HBD 1, PSA 66.14, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-FDYVXIQZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: VUGNSTAXWJUVEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.87, ALogP 6.72, HBA 6, HBD 1, PSA 68, QED 0.28
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)ccc2c1
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 69110 nM (pChEMBL 4.159999847412109)
Descriptors: MW 286.38, ALogP 4.39, HBA 1, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccccc2)c1
InChIKey: LGHCNFZLEQZRMA-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.63, ALogP 4.37, HBA 6, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): c1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1
InChIKey: BWBMBCPGRIOUNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.38, ALogP 3.81, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CC(NC(=O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)c1cccnc1
InChIKey: RWAVNCKUPAIIMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.07, ALogP 8.2, HBA 4, HBD 1, PSA 51.22, QED 0.22
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F
InChIKey: JDLIQIUDELHLFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.36, ALogP 4.09, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: ONFDZOUFCUXZFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor in presence of 2% human serum albumin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.91, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): C=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: KIBSDAKEXRNNSH-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.57, ALogP 3.36, HBA 6, HBD 4, PSA 103.45, QED 0.27
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: VIPGFEANJITEBQ-PLYLYKGUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 576.15, ALogP 2.83, HBA 7, HBD 2, PSA 95.39, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-PNDWBDRGSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIKey: APMPCPAXNMGHPX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.16, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1
InChIKey: YQMMWNSOEMZESN-PBBNMVCDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.69, ALogP 5.53, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CCc1nc2c(n1C(C1CC1)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: AUECLXXBKDPVTQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of [125I]- sauvagine binding to corticotropin releasing factor receptor 2 of porcine choroid plexus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1
InChIKey: JAUUNUPMFOCROG-SBZCJJIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 519.67, ALogP 4.89, HBA 6, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NCC(c4ccccc4)c4ccccc4)c(C(=O)N4CCOCC4)c3)CC2)CC1
InChIKey: VODUCDWVPSEMSZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in human MR5 cells assessed as [3H]inositol phosphate accumulation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 659.85, ALogP 3.58, HBA 7, HBD 1, PSA 102.5, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: KZOBYFBUONCLFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 248.25, ALogP 2.67, HBA 5, HBD 0, PSA 75.6, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccn(-c3ccccn3)c2)c1
InChIKey: GXXRNNGNWUNPKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BORUUXXGFWWZKT-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): N#Cc1cccc(-n2ccc(-c3ccccn3)c2)c1
InChIKey: VWIHRRSEESXDSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: TZVFBJSCZAMNOI-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccn(-c3ccccn3)n2)c1
InChIKey: LQROCYQCXGUXNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): c1ccc(Nc2nccc(-c3c(C4CCCCC4)nn4ncccc34)n2)cc1
InChIKey: DDFQLGDFPMLUMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.46, ALogP 4.98, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-ISPOECFXSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QRAZOUJGIUABSI-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C3 of Staphylococcus aureus
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 897.02, ALogP -5.34, HBA 14, HBD 14, PSA 379.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVMVHZSRUSGLEK-DWKLSMNSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C2 of Staphylococcus aureus
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 837.01, ALogP -1.03, HBA 11, HBD 11, PSA 318.31, QED 0.05
Compound (SMILES): OCCOc1nc(N2CCCCC2)c2nc(OCCO)nc(N3CCCCC3)c2n1
InChIKey: VYDUYPDIFUSMDX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 325.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.5, ALogP 1.14, HBA 10, HBD 2, PSA 116.96, QED 0.65
Compound (SMILES): C=C(C)CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: INFZTYRVSAODLT-VGSWGCGISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): N#Cc1cccc(-n2ccc(-c3ccccn3)n2)c1
InChIKey: FUXJRPCONXOULZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CCCCC4)nn4ncccc34)n2)cc1F
InChIKey: ZFSROZCISCIVQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.44, ALogP 5.26, HBA 6, HBD 1, PSA 68, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GPHZOMOHUGDLPM-XAQATAOCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C2 of Staphylococcus aureus
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1027.23
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: DRZRLKNZUGAIDL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of Bradykinin receptor B1 expressed in HEK293 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 553.73, ALogP 4.69, HBA 7, HBD 1, PSA 99.03, QED 0.22
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: DTMWOWMZYRXNDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibition of [125I]- sauvagine binding to corticotropin releasing factor receptor 2 of porcine choroid plexus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.39, ALogP 6.07, HBA 4, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): COCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1
InChIKey: IEKJNVAHFVQHKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.42, ALogP 2.96, HBA 9, HBD 1, PSA 95.69, QED 0.46
Compound (SMILES): C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: QVLDBBYLIGGRRQ-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.55, ALogP 2.81, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): COCCN(CCOC)c1nc(N2CCCCC2)c2nc(N(CCOC)CCOC)nc(N3CCCCC3)c2n1
InChIKey: GDAALJDXRYUSDN-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 560.74, ALogP 2.6, HBA 12, HBD 0, PSA 101.44, QED 0.3
Compound (SMILES): CC#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: DMKHFWAHKHDPTF-VGSWGCGISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.58, ALogP 3.2, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1
InChIKey: CBRIPJMCSCGSGW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.29, ALogP 3.54, HBA 5, HBD 1, PSA 80.67, QED 0.49
Compound (SMILES): COc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: KEWMBPCQWDVBAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 256.26, ALogP 3.52, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): COc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: HRIJFHXLSGPFBS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 274.25, ALogP 3.66, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIKey: VYHLLXUPTFDIMK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1858 nM (pChEMBL 5.730000019073486)
Descriptors: MW 495.04, ALogP 6.36, HBA 5, HBD 1, PSA 54.7, QED 0.31
Compound (SMILES): O=C(O)C(=O)Cc1ncc(-c2ccccc2)s1
InChIKey: DSDGEFSKXBALGO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 247.28, ALogP 2.01, HBA 4, HBD 1, PSA 67.26, QED 0.84
Compound (SMILES): O=C(CC(=O)c1cc(O)no1)c1ccc(Oc2ccccc2)cc1
InChIKey: KYFWAOJKQJCHIA-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.3, ALogP 3.63, HBA 6, HBD 1, PSA 89.63, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)c2cc(-c3ccc(O)cc3)oc12
InChIKey: GWRGVEOEXIBMJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.15, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): COc1cc(O)c(Br)c2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: ZSLKBKOUYSETPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.14, ALogP 4.42, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: FISUSZKGPGNBNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.53, ALogP 4.76, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: BOAXKPYIOCTDKO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 412.45, ALogP 3.85, HBA 7, HBD 0, PSA 86.97, QED 0.32
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIKey: KOKZGSUQOORKGT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.02, ALogP 6.48, HBA 4, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: QSOACFIAXDGTQW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccs1
InChIKey: MWRKICQKTVHQBI-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 198.2, ALogP 0.97, HBA 4, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: SNNNDCMXZYWCCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Oc1ccc(-c2cc3cc(O)cc(Br)c3o2)cc1
InChIKey: UBYHIUUMRHTEFF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.13, ALogP 4.27, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: UVOPLTUACIQBLB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 436.55, ALogP 4.76, HBA 5, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: NKNYSGLYIJGMTP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.55, ALogP 5.4, HBA 4, HBD 1, PSA 54.7, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)s1
InChIKey: XSLFZSIDTMHATR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 274.3, ALogP 2.64, HBA 4, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(C(F)(F)F)s1
InChIKey: LCARJFQPJXGRFO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 266.2, ALogP 1.99, HBA 4, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)cc2c1
InChIKey: XMACBUOIMKGMRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.12, ALogP 4.41, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: UCPKZVRFLFELDS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 228.2, ALogP 1.87, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)c(F)c2)s1
InChIKey: COJHFTCPXJOAGP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.73, ALogP 3.43, HBA 4, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc([N+](=O)[O-])cc3C)c(C)nn12
InChIKey: GYFFFGHMKGSACD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.47, ALogP 4.25, HBA 7, HBD 0, PSA 89.46, QED 0.45
Compound (SMILES): O=C(CC(=O)c1nnn[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: GVOBGOBGBQJHDM-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.3, ALogP 2.32, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): O=C(CC(=O)c1nnn[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: KXXUXKOURCEXRK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 308.3, ALogP 2.45, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): C=C(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: VNSVULLRPQTZDK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.69, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(Cl)cc3Cl)c(C)nn12
InChIKey: QBCMIBULNPRCOW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.33, ALogP 5.34, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N(C)C)cc3C)c(C)nn12
InChIKey: AVIYBZJGACSQAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1ncc2cccnc2c1O
InChIKey: SMADSFUCMXXOKB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 4.36, HBA 5, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: BJKNXDSKYOQVTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.29, ALogP 2.4, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1
InChIKey: OBGQDUHQIDGZKM-VBIORDRPSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 682.84, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1
InChIKey: OBGQDUHQIDGZKM-ZWKXJJLDSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 682.84, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: SDEQRSUOUZJCLW-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 8.29, HBA 4, HBD 3, PSA 108.75, QED 0.06
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(OC)cc(OC)cc2OC)c1C
InChIKey: SNLBSUWBYOOLDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.98, HBA 7, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: SDEQRSUOUZJCLW-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 8.29, HBA 4, HBD 3, PSA 108.75, QED 0.06
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: CGGIHGFGMZBHBI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF-stimulated cAMP production in cells expressing CRF1 receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.52, ALogP 4.88, HBA 4, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cccnc2)cc1
InChIKey: KMTDWYLEJRZIJN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cccnc2)cc1
InChIKey: KMTDWYLEJRZIJN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 6236 nM (pChEMBL 5.210000038146973)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccncc2)cc1
InChIKey: JKKRVAXVBXZCTF-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccncc2)cc1
InChIKey: JKKRVAXVBXZCTF-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)n2)cc1
InChIKey: ZXQMFOGQYCOXHJ-SCKSCLOGSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)n2)cc1
InChIKey: ZXQMFOGQYCOXHJ-GGNXQEJZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)ccn2)cc1
InChIKey: CSOSUEZLFQTTOC-SCKSCLOGSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC)ccn2)cc1
InChIKey: HVANCKKENVXQOH-KTLPGOAZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity towards Lysophosphatidic acid 1 (LPA1) receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 646.81, ALogP 8.23, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: SPTAXSFFLMLIAF-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity towards Lysophosphatidic acid 1 (LPA1) receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 700.78, ALogP 8.78, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCC)ccn2)cc1
InChIKey: ZLSDCXIMTHAOPK-DAQIJLTHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity towards Lysophosphatidic acid 1 (LPA1) receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 660.83, ALogP 8.62, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCOC)ccn2)cc1
InChIKey: CSFMYMIHKKPMPF-NFYUYZAESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity towards Lysophosphatidic acid 1 (LPA1) receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 676.83, ALogP 7.86, HBA 7, HBD 3, PSA 136.44, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: IXNPTKKSRPZDOX-RJPFEDOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity towards Lysophosphatidic acid 1 (LPA1) receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 660.83, ALogP 8.46, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: IXNPTKKSRPZDOX-YHNXONRQSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 660.83, ALogP 8.46, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: NIZPHDRZMFQVLV-KBGVDSEZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 652.81, ALogP 8.99, HBA 5, HBD 3, PSA 117.98, QED 0.05
Compound (SMILES): CCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Cl)c1
InChIKey: MCZLDBVNJQOVHP-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.92, ALogP 5.94, HBA 4, HBD 2, PSA 80.42, QED 0.36
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(Cc4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: CUJAIIHOMNKWBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.44, ALogP 7.23, HBA 4, HBD 2, PSA 80.42, QED 0.15
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(I)c1Oc1ccc(O)c(I)c1
InChIKey: RWDZYQIFPJJBHE-ZDUSSCGKSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 539.11, ALogP 3.66, HBA 4, HBD 3, PSA 92.78, QED 0.51
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(-c4ccc(F)cc4)c3c2)c(C(F)(F)F)c1
InChIKey: XRFORNUMTWEKAE-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10827
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 554.42, ALogP 7.31, HBA 4, HBD 2, PSA 80.42, QED 0.15