lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PVJVVQTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3C1C5
InChIKey: YVSJJZSJQLXGBW-VTDVTCJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): Nc1[nH]cc[n+]1Cc1cc(O)nc(O)n1
InChIKey: ZIXIMNJHPOIHCY-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 208.2, ALogP -0.87, HBA 5, HBD 4, PSA 111.93, QED 0.48
Compound (SMILES): CCN1CC[C@]23CC4Nc5ccccc5C4C[C@@]2(O)C1Cc1ccc(OC)c(O)c13
InChIKey: FSIBNMFMKHYAST-VRTRKOEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.53, ALogP 3.39, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1
InChIKey: XQXBQBIQPQXQQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.51, ALogP 2.65, HBA 9, HBD 3, PSA 149.71, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)c1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NVEDIPBJYJJYQD-PYPGTEFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1048.1
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3C1C5
InChIKey: GRNLHIJZMLLROK-NOKXBWIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIKey: OZYQJQRDWKSBHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.58, ALogP 4.26, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: FXXYFMCSKFAZQV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.67, ALogP 3.66, HBA 5, HBD 4, PSA 90.62, QED 0.42
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: NONWUVBJQKYHHO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of PGD2-induced inositol phosphate formation at human chemoattractant receptor-homologous molecule expressed on TH2 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QSBMHYJVPYQAHD-BOPJXXHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.49, ALogP 3.82, HBA 7, HBD 0, PSA 92.04, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1
InChIKey: HTIZPBXCJPQDEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged recombinant human VEGFR2 expressed in Sf9 cells by radiometric assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.51, ALogP 4.95, HBA 7, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: ZACJTYZXZNARNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 471.45, ALogP 3.4, HBA 7, HBD 4, PSA 175.94, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nonc2N)c(O)c1
InChIKey: YVBXSKSQHZKQOF-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 1.65, HBA 8, HBD 3, PSA 112.8, QED 0.55
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](O)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YDNXKDCVCHJNPR-DTVLGXAZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2a receptor subtype expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.78, ALogP 0.4, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): C(=C(c1ccccc1)c1ccccc1)c1ccncc1
InChIKey: QSVVYMBWQOGDNI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 257.34, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: QWAFSKBCSGIDRF-XYOKQWHBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C/c1ccncc1
InChIKey: WWXHXACFBISQTE-KAMYIIQDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-UYTNTSMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: UUKFYSADJMUSTK-KNKPGDGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N3CCCCC3)cc2)c1-c1ccccc1
InChIKey: KAKPYLZIGBNZKF-QGOAFFKASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.59, ALogP 6.99, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: DKEIJHBYXUNGCD-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): CCC1=N[C@H](c2ccc(OCCN3CCCCC3)cc2Cl)[C@H](c2ccc(O)cc2Cl)N1
InChIKey: CHCBYBLHOJHOQN-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta in MCF-7-2a cells at 10 uM
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.42, ALogP 5.76, HBA 5, HBD 2, PSA 57.09, QED 0.55
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1ccnc2ccccc12
InChIKey: AUUSWOKRVZVKTK-ACCUITESSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CC1C/C(=C\c2cccnc2)c2ccccc21
InChIKey: KMRIBBKLCIMDTB-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3C)o2)cc1C
InChIKey: MDIFTGYHCDYHIA-QDTIIGTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.95, ALogP 3.2, HBA 6, HBD 4, PSA 141.9, QED 0.23
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3C1C5
InChIKey: QLUHBBPMGPGYMW-NOKXBWIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: SBGANKOPOAKMKT-WMIMGWQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 501.71, ALogP 6.28, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): C=C(N)NCCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: DLMJPGOLEWWFAJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.69, ALogP 4.05, HBA 5, HBD 4, PSA 90.62, QED 0.36
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)nc2c1
InChIKey: OPGWEOREFQXOJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 415.43, ALogP 3.09, HBA 6, HBD 4, PSA 141.61, QED 0.41
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1ccnc2ccccc12
InChIKey: AUUSWOKRVZVKTK-QBFSEMIESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-PTNGSMBKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PTEMBHHJYAKKNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) using glucose as substrate
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.49, ALogP 4.5, HBA 6, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN(C)CCN(C)C)cc2)CC1
InChIKey: VCNKGHPYRPQUBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 333.52, ALogP 2.93, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1
InChIKey: DZBMWOJXZNLVRL-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Streptococcus pyogenes serotype M3 (strain ATCC BAA-595 / MGAS315)
UniProt: P0DB00
Assay: Inhibitory concentration against Streptococcus pyogenes beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.24, ALogP 4.9, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NZTQLTSJDVHTKF-QAOYNSLCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1068.11
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: WLUDJBASYYHRDC-XYOKQWHBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): N#CC1=CC(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)CC=C1n1cccn1
InChIKey: QPBTXFXXYZMNDD-KYTFRPSZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.67, ALogP 4.9, HBA 5, HBD 2, PSA 85.98, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HGXDYBCPHNQUIY-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C2(CCc4ccccc42)C[C@@]3(O)C1C5
InChIKey: RXTSRSHIFAZARU-LMUDTLNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.54, ALogP 3.19, HBA 5, HBD 2, PSA 70, QED 0.7
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1cccc(C(F)(F)F)c1
InChIKey: XQBFHUBFBVSBMG-MDWZMJQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.45, ALogP 7.08, HBA 4, HBD 2, PSA 79.65, QED 0.29
Compound (SMILES): Cn1nnnc1-c1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIKey: LWUHFNIVZIRWQA-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccncc1)CCC2
InChIKey: ALKBRINRCIWZDA-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 0, PSA 31.35, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccncc1)CC2
InChIKey: JRWJGUYEZHCVMC-RVDMUPIBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(N)=O)cc2)c1-c1ccccc1
InChIKey: IKIYPHVVFQMLSC-XNTDXEJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.47, ALogP 5.46, HBA 4, HBD 2, PSA 85.44, QED 0.41
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: ZSTFXESXNAUVHS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.69, ALogP 4.59, HBA 4, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): O=C1CCCc2ccccc21
InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 146.19, ALogP 2.21, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Brc1ccc(Br)cc1
InChIKey: SWJPEBQEEAHIGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 235.91, ALogP 3.21, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NQFVLPIIUQLYKE-GJWSKJNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1034.07
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: MLUKUGWIZSNCTC-WTVLQJKYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: GQENGHZHJWXFLG-WQLSENKSSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XKWVLGMVINJGLP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of PGD2-induced inositol phosphate formation at human chemoattractant receptor-homologous molecule expressed on TH2 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCc1cnc(N2C[C@H](S)CC2CNCc2cc(F)ccc2F)nc1
InChIKey: TZPQMHFSXQOAEF-ZYMOGRSISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 expressed in MDCK cells
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.49, ALogP 3.37, HBA 5, HBD 2, PSA 41.05, QED 0.73
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: IQVZAWIJWFMJLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 444.49, ALogP 3.89, HBA 8, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1ccncc1
InChIKey: YVNXZDHQCSSQMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNc3ccccn3)cc2)CC1
InChIKey: OIJINGDIJFHURL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 325.46, ALogP 3.95, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(C)CC3)cc2)CC1
InChIKey: VECSKFSGEBXSKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 331.5, ALogP 2.69, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): Cc1nnnn1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: QLTHBTHVYYXPHB-VMODYCNZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.64, ALogP 4.74, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WRVDUHKCIPYGNZ-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(OCCN(C)C)cc2)c1-c1ccccc1
InChIKey: BLSILHCLJLDFDG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 428.53, ALogP 5.9, HBA 5, HBD 1, PSA 54.82, QED 0.38
Compound (SMILES): CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: XCYNCNLEMXFZEX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in HeLa cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 29.95, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-UVTDQMKNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ROOPIYUBEIWTAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 613.76, ALogP 6.97, HBA 7, HBD 2, PSA 114.91, QED 0.16
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)C(C2)[C@]1(O)CC1c2ccccc2NC1C3
InChIKey: NJDLDZREEYFEDV-MVFZBASOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.56, ALogP 3.78, HBA 5, HBD 3, PSA 64.96, QED 0.69
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N(C)C)cc2)c1-c1ccccc1
InChIKey: YABZUMJRVRJHHV-SFQUDFHCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.53, ALogP 6.06, HBA 4, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: FOSVMOOLLRITGF-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): C(=C1\CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): C(=C1/CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-UVTDQMKNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)c(O)c3)cc2O)cc1
InChIKey: VMJLEGWNOZYHPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.54, ALogP 5.21, HBA 6, HBD 4, PSA 117.12, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CC/C2=C/c1cncs1
InChIKey: YBVSJXCRZPLUNH-XFFZJAGNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 243.33, ALogP 3.64, HBA 3, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cncnc1
InChIKey: LEJPKWXGQFBXRX-VZUCSPMQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 226.25, ALogP 3.1, HBA 2, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3C1C5
InChIKey: PFCJBVJVJPUGBT-NOKXBWIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIKey: QZVUVDIPJNQXBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.6, ALogP 4.26, HBA 4, HBD 0, PSA 18.95, QED 0.68
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4C(C2)N(CC2CC2)CCC314
InChIKey: GSOFQIRSCHLMHR-DCMSDQTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): CC1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: YSOGVALWKIZBQN-BZDBOOMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.43, ALogP 1.77, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): Nc1[nH]cc[n+]1Cc1nc(O)nc(O)c1Cl
InChIKey: BUGFMISUFJLVFI-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 242.65, ALogP -0.21, HBA 5, HBD 4, PSA 111.93, QED 0.54
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: APYXVQQEUSUKFU-HAAQRSIOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1066.14
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-RVDMUPIBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1C/C(=C/c2cccnc2)c2ccccc21
InChIKey: KMRIBBKLCIMDTB-UVTDQMKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): C(=C1\CC(c2ccccc2)c2ccccc21)\c1cccnc1
InChIKey: ADQBWRCDKUIPFI-QGOAFFKASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 283.37, ALogP 5.16, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccncc1)CC2
InChIKey: VFFWGGPPTWJBON-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccncc1)CC2
InChIKey: VFFWGGPPTWJBON-UVTDQMKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: HVFKDKMTOCUTNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.5, ALogP 4.99, HBA 8, HBD 4, PSA 219.08, QED 0.14
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)c1ccccc1
InChIKey: ALCQZHWTJMXWQI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 345.45, ALogP 3.53, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: ODFNNOPFLUGCJX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 313.4, ALogP 2.47, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CC)CC
InChIKey: LHITVBUSTSCLED-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 354.5, ALogP 3.03, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: ZCOXWNWPDOMLDQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 340.47, ALogP 2.78, HBA 4, HBD 0, PSA 39.68, QED 0.86
Compound (SMILES): CCCN(CCC)C(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: YKRKHNYZPYMYFW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 354.5, ALogP 3.25, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): CN1CCN(c2nc3ccccc3c(CO)c2CO)CC1
InChIKey: DCXSOQRAMDIVBH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 287.36, ALogP 0.97, HBA 5, HBD 2, PSA 59.83, QED 0.88
Compound (SMILES): CCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1C
InChIKey: GJXJHVUKHDQJDR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 313.4, ALogP 2.47, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(CCC)CCC
InChIKey: FLJXSBFBGDRUMQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.58, ALogP 4.2, HBA 4, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): CCCN1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: BSFUWPZJRYENIV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 324.43, ALogP 2.35, HBA 4, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: KZYHORAOHSXDGV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: SPEKKKWCEBGMGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.45, ALogP 2.56, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BRCRPMJRHQPZEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.6, ALogP 2.9, HBA 8, HBD 0, PSA 108.01, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: VYZHAKMQCIOUER-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 396.58, ALogP 4.34, HBA 4, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2COC3=O)CC1
InChIKey: RVDXBONDUYQZBT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 283.33, ALogP 1.66, HBA 5, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21
InChIKey: VXYRLLDULVRHBY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CC)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: KGBGMAHLDKJAJN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 327.43, ALogP 2.73, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)OCC
InChIKey: SRKSNSDIFZUBNH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C(C)C)C(C)C
InChIKey: AWIDORBJJWEWAP-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.52, ALogP 3.55, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CN(C)C3=O)CC1
InChIKey: DCBHRHTXNFJMAF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 296.37, ALogP 1.57, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): CCN1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: PWKQEXPMOVQFOT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.4, ALogP 1.96, HBA 4, HBD 0, PSA 39.68, QED 0.85