lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCON2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: OFDPQLQCHAJCNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 401.51, ALogP 2.46, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HYIUAGVTCHMUNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.56, ALogP 3.06, HBA 7, HBD 0, PSA 65.98, QED 0.68
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@](C)(CC(C)C)C2
InChIKey: LEKJANNKDBZUCB-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 425.53, ALogP 2.31, HBA 6, HBD 3, PSA 119.11, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIKey: TYFXGYABSVUPRB-IDCGIGBZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.63, ALogP 4.73, HBA 5, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)/C=C/C(=O)O
InChIKey: DZRJNQFWWIUBDI-FQLSZKSXSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]Gly-Sar uptake
Measurement: Ki  26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 221.26, ALogP 0.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): Clc1ccc(C2=CCC[C@H]3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1
InChIKey: JOGMHYGTFXDXCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at Dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 2.44, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](Cc1ccccc1)C2
InChIKey: LFTNXNYQMYFYFQ-HXUWFJFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.52, ALogP 2.11, HBA 6, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BNMQXFGPFVUGQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.04, HBA 7, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: IMZMKUWMOSJXDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells by DMR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: ZCWOGLIPVLGIOM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 633.23, ALogP 6.85, HBA 6, HBD 0, PSA 58.44, QED 0.12
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCON2CCC3(CCCC3)CC2=O)CC1
InChIKey: VWDWRPLKHXLHAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.55, ALogP 3.32, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CC1)C2
InChIKey: RXYFXQIZKHXYEM-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.49, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.67
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UMBHCIONUFCHIP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.57, ALogP 4.25, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3cccc(N4CCOCC4)c3)C(=O)O)cc2)cc1
InChIKey: KMBQQDDLWIEVKL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XHIUPZBXQZTGTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.57, ALogP 5.32, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: FFHXMPKAWWFPSX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.35, ALogP 2.47, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1
InChIKey: SWKBPFACSXLZFM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Percent inhibition towards dopamine D2 receptor
Measurement: IC50 = 3516 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.63, ALogP 2.76, HBA 8, HBD 1, PSA 83.48, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1C.[Na+]
InChIKey: IDGWWMXMFBMDMP-RKVLWQGQSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 550.56, ALogP 4.73, HBA 9, HBD 1, PSA 118.98, QED 0.27
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QFUKIOJKDCKUGI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.48, ALogP 1.72, HBA 6, HBD 3, PSA 131.03, QED 0.5
Compound (SMILES): CSc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: DFWFWFKGVBAJEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.6, ALogP 3.56, HBA 6, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 720.84, ALogP 7.06, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: RZYAVBJCTLMHKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against Cytochrome P450 2D6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 654.77, ALogP 7.29, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZZBMCFITYYSQSJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.55, ALogP 3.15, HBA 6, HBD 3, PSA 131.03, QED 0.36
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RQUIHRSTPLMWSU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.89, ALogP 4.76, HBA 5, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIKey: IEYBMRSDSCBGBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 1.63, HBA 7, HBD 0, PSA 78.87, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QNHIGOFQRMNMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.95, ALogP 3.49, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): O=C(O)C(CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: MWPVYUMZDJJEOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 514.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIKey: PMHIYNQSFXKIMZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 449.53, ALogP 3.73, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)c2)cc1
InChIKey: WUKUJFFVJZRRNH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BDMMVEQEGALIHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 444.6, ALogP 3.24, HBA 7, HBD 1, PSA 69.14, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: NZLUWSOLFYRHOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.58, ALogP 1.78, HBA 7, HBD 0, PSA 99.59, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCCC3)C(=O)O)cc2)cc1
InChIKey: PTRUGAYWWQMKAT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.54, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c3c(c2)OCO3)cc1
InChIKey: DFIYAVVTQXZWPF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.46, ALogP 3.56, HBA 9, HBD 1, PSA 101.91, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RJSZSZMMKYSISN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GCCFOYRWIAVTCA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.33, ALogP 2.89, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: MPSXJCHOZVGVGI-CYBMUJFWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.45, ALogP 1.28, HBA 6, HBD 3, PSA 119.11, QED 0.72
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CCC1)C2
InChIKey: AYWIUHKKDARFIP-GOSISDBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.52, ALogP 2.06, HBA 6, HBD 3, PSA 119.11, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1C
InChIKey: OVGOHHDHXOMVSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.56, ALogP 3.46, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCC[C@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: HUWWMXFLXRQHOX-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.48, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: RZUNPHILLASKHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.95, ALogP 3.49, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WYTXTYOLYMMDCW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.48, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIKey: LRNHIFFROICLCJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 535.64, ALogP 1.06, HBA 7, HBD 2, PSA 133.32, QED 0.46
Compound (SMILES): O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZJBLIILJIFWDHP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.51, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): CCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OCC)c1OCC
InChIKey: NRCLKFNYCQXXAL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.59, ALogP 5.02, HBA 9, HBD 1, PSA 101.91, QED 0.33
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: NJHUORLPMNSFLB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.55, ALogP 3.55, HBA 5, HBD 2, PSA 101.93, QED 0.34
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCCO3)cc1
InChIKey: LVGJFPBFENMSKI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.47, ALogP 3.59, HBA 8, HBD 1, PSA 92.68, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: HSFOMBDSDMOJCP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.53, ALogP 3.6, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1
InChIKey: ZCJYXMGAZICHPN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.95, ALogP 3.77, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC(C)C)C2
InChIKey: PPXHRXWNCOILFQ-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.51, ALogP 1.92, HBA 6, HBD 3, PSA 119.11, QED 0.67
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1
InChIKey: KRKNSARESAMDEE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.44, ALogP 3.55, HBA 8, HBD 1, PSA 92.68, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: AWDSUFIHUSMPAR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.43, ALogP 2.16, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: XZFOATQBCODVSR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.6, ALogP 2.53, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)C(CC(C)C)(CC(C)C)C2
InChIKey: DAPPCXAQRDCMPG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.61, ALogP 3.33, HBA 6, HBD 3, PSA 119.11, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1
InChIKey: YUOAPDQYFOIVNS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 557.67, ALogP 3.04, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
InChIKey: HUWWMXFLXRQHOX-CQSZACIVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit trypsin.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 397.48, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1
InChIKey: LQLNFJVHRIWFTO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: SBJYHMQPQSBUBA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 409.46, ALogP 1.09, HBA 5, HBD 3, PSA 125.04, QED 0.58
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NDCGWDYXJPEWRR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 481.57, ALogP 5.19, HBA 3, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: VKCFJXPSFRUTDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GLFZNNLEMNMSQE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.42, ALogP 3.91, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1C.[Na+]
InChIKey: FETWDLROFBBHPA-QUIVHVOCSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.53, ALogP 4.72, HBA 8, HBD 1, PSA 109.75, QED 0.3
Compound (SMILES): CCOc1cccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: SCKGCOPJBBAWME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.53, ALogP 3.93, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: DPNFTGXQMOIHKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 458.54, ALogP 1.82, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(NC(C)=O)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[K+]
InChIKey: ILHNYSHSBZUJSR-SIZUISDESA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.48, ALogP 4.35, HBA 6, HBD 2, PSA 111.16, QED 0.37
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RYEVVTBWAHSOKY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.34, ALogP 5.41, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ILNPRELUGQHUMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 428.51, ALogP 1.81, HBA 5, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1
InChIKey: WTVDGWPQROHFND-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 401.48, ALogP 3.04, HBA 4, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QJKGJGURDPRKGW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.46, ALogP 2.13, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(c4ccccc4)CC3)C(=O)O)cc2)cc1
InChIKey: GVUFJCREUUFMPP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.65, ALogP 3.31, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: MBMKXSULFVLRQS-RKEQJQHUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): COc1ccccc1C1(O)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1ccccc1
InChIKey: KDCDOLUMTVGNHE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(=O)NC4CC4)c3)cc2)C(=O)O)c(C)c1
InChIKey: KUZMKJHBJRIPSL-VWLOTQADSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by equilibrium dialysis
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 521.64, ALogP 4.54, HBA 4, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ZNRFEQPTBFAHSC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.51, ALogP 4.74, HBA 8, HBD 0, PSA 81.68, QED 0.42
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1
InChIKey: LXPHVGHGSNLHAG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)O)c2)cc1
InChIKey: SQJQXLIPEOMOPN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 460.44, ALogP 3.52, HBA 7, HBD 2, PSA 111.52, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CPXPSOCKTSIDJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.32, ALogP 5.13, HBA 6, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IUBQFXBBEJQVMV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 461.43, ALogP 3.73, HBA 8, HBD 1, PSA 117.36, QED 0.34
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc3ccccc23)cc1
InChIKey: BEOPICWDIUVLRU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.49, ALogP 4.98, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): COC(=O)c1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: YKHVTFMXBOREDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.47, ALogP 3.61, HBA 8, HBD 1, PSA 100.52, QED 0.54
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IBHRHASLMMYFEZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.52, ALogP 3.23, HBA 8, HBD 1, PSA 108.36, QED 0.52
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(SC)cc2)cc1
InChIKey: PLFIEKUAKHVMIM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 462.52, ALogP 4.54, HBA 7, HBD 1, PSA 74.22, QED 0.43
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3ccccc3c2)cc1
InChIKey: IDDGCVGQUZZIPY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.49, ALogP 4.98, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: HUUWRVJBRKRKHX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 400.43, ALogP 4.12, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1.[Na+]
InChIKey: OYKLTWPYWFJGDM-RKEQJQHUSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 536.53, ALogP 4.42, HBA 9, HBD 1, PSA 118.98, QED 0.28
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-MLA as radioligand in rat brain
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(C2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KKXDITRWMCWOGM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 520.53, ALogP 4.5, HBA 9, HBD 0, PSA 90.91, QED 0.38
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2nccc3ccccc23)cc1
InChIKey: AFZSZVWTPJVSMZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 467.48, ALogP 4.37, HBA 7, HBD 1, PSA 87.11, QED 0.44
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccnc2)cc1
InChIKey: UWRJUMIPKBRANC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 417.42, ALogP 3.22, HBA 7, HBD 1, PSA 87.11, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(N(C)C)cc2)cc1
InChIKey: NGDVYWJMHOBKQV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.5, ALogP 3.89, HBA 7, HBD 1, PSA 77.46, QED 0.56
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIKey: WWMOPKHFPOIUHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)cc2OC)cc1
InChIKey: ARCCNAPMMHWOCU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1
InChIKey: KJNXTLHIZCKQRF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.48, ALogP 3.78, HBA 7, HBD 2, PSA 103.32, QED 0.53
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: KXXRKZIKDIWNSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 434.52, ALogP 0.43, HBA 8, HBD 2, PSA 122.09, QED 0.53
Compound (SMILES): COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: SUKHVLAHDGZTPC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): O=C1OC(O)(c2ccccc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: SDCJODJPKKXXTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.4, ALogP 3.81, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIKey: HEEXATKNWQMTKJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 550.56, ALogP 4.17, HBA 10, HBD 1, PSA 111.14, QED 0.39
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: HIOIBSDPMJWBMG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 420.85, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: GTADCEYWHLRYOB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.29, ALogP 5.12, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1
InChIKey: LCTRHYXOTRTJQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(OC)c2OC)cc1
InChIKey: NUGYAMLAUIVHKL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1
InChIKey: BIXNVCGHAZAOLY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.87, ALogP 4.48, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1.[Na+]
InChIKey: QTBXSWKNBOWQIN-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.46, ALogP 4.4, HBA 6, HBD 1, PSA 91.29, QED 0.41
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1
InChIKey: SGMHXYMWOLAIMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIKey: MJCQAXMJLOGLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 282.3, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: NVWRIJAHXFWOBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.C[N+](C)(C)CCO
InChIKey: SPQWJILBFFUGJH-QTXBERLJSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid from human cloned receptors expressed in CHO-K1 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ABTJDYUDDLHWCG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.53, ALogP 3.86, HBA 10, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: GCLJDQQEPIRTNF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against human Endothelin A receptor expressed in LtK
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.45, ALogP 4.1, HBA 5, HBD 1, PSA 64.99, QED 0.63