lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: YOUFPIVQKJMXMT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 393.47, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.51
Compound (SMILES): O=C(CC1CC(CCC2CCNCC2)=NO1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: XQPAYIJAAISZGZ-XSAAWUBDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.53, ALogP 1.8, HBA 7, HBD 4, PSA 138.35, QED 0.39
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: DRLVREDBNDTEKI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.59, ALogP 4.17, HBA 4, HBD 2, PSA 78.09, QED 0.59
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NPFKLNZJQFUMPY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.42, ALogP 3.72, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QDCKHNPHOCPKJW-KRNWZFANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.57, ALogP 0.59, HBA 7, HBD 4, PSA 146.19, QED 0.32
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VDDRVPDQWUCZHC-KRNWZFANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.51, ALogP 1.4, HBA 7, HBD 4, PSA 138.35, QED 0.35
Compound (SMILES): CCCCOC(=O)N[C@@H](CN(C)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MWAFRSQTRRAQOR-RAOUYDSVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.49, ALogP 1.29, HBA 7, HBD 4, PSA 167.4, QED 0.23
Compound (SMILES): COC(=O)[C@H](CN(C)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QYBNEVAJDSAKGB-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.54, ALogP 1.78, HBA 8, HBD 3, PSA 156.4, QED 0.26
Compound (SMILES): CN(c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)S(C)(=O)=O
InChIKey: MSRIHXQVLZLNCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.5, ALogP 4.34, HBA 4, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): c1ccc(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: WHMKZOBPYPISHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 305.43, ALogP 4.02, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: RCOPFJSNIYGOMZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.41, ALogP 4.9, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)c1ccccc1
InChIKey: BDKOCMNWFUTONP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.54, ALogP 5.75, HBA 4, HBD 2, PSA 84.08, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: ODCZSTMLJZVPMX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.52, ALogP 5.1, HBA 4, HBD 2, PSA 84.08, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: VMDNPCGEYKIKIT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.52, ALogP 5.1, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCO)C(=O)O
InChIKey: OGHMZBMHULTCAH-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.54, ALogP 4.77, HBA 4, HBD 4, PSA 132.13, QED 0.17
Compound (SMILES): COC(=O)C/C(C(=O)OC)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)OC
InChIKey: YMZZCTYMIDSJJQ-QURGRASLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 536.68, ALogP 4.86, HBA 9, HBD 1, PSA 142.5, QED 0.07
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4cccc(F)c4)CC3)nc2c1
InChIKey: MCPJEMSOWLNCCI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4F)CC3)nc2c1
InChIKey: RJZREMJRJAYQCL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1
InChIKey: PAFKHYPPLMSWPU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 339.41, ALogP 3.86, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-XMZRARIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O
InChIKey: SDWSBMKMILEYGK-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase with respect to FPP
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.6, ALogP 4.6, HBA 6, HBD 4, PSA 175.5, QED 0.09
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-XMZRARIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to purified platelet Fibrinogen Receptor
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c2cc1OC
InChIKey: WUEVFQBRVSPKLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): Clc1cc(Cl)c2ccc(N3CCN(C4CC4)CC3)nc2c1
InChIKey: DTNFNJSHVFKZAS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.24, ALogP 3.83, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): COc1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1
InChIKey: KLICDCLQKNALRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 283.38, ALogP 2.53, HBA 4, HBD 0, PSA 28.6, QED 0.87
Compound (SMILES): COc1ccc(-c2cscc2C)cn1
InChIKey: YISGXSKMDDTTPE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.28, ALogP 3.13, HBA 3, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 >= 27800 nM (pChEMBL 4.556000232696533)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3)c2cc1OC
InChIKey: JGPQJFPUDOZNKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CC(O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: DMJYWUDBYVJYJG-TZHYSIJRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 349.47, ALogP 5.18, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1
InChIKey: UDITUAWGQZPNSI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(N(C)C)cc3)ccc2o1
InChIKey: ZQCABOOXQFMEIL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 376.5, ALogP 4.76, HBA 4, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1F
InChIKey: LSJFPFPCUYVELQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 365.45, ALogP 5.14, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): c1ccc(-c2cccnc2)nc1
InChIKey: VEKIYFGCEAJDDT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C1c2ccccc2CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: QTBRJSBDQGWTQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 319.45, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ZGDALBOHMZZJLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 347.5, ALogP 4.78, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)cc3)c2cc1OC
InChIKey: FZUIMQXCCXUHPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3Cl)c2cc1OC
InChIKey: ZJIOFIWKIMJTMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.87, ALogP 6.62, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): COCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: HCMOMBIUYTYRSR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.35, ALogP 1.44, HBA 7, HBD 2, PSA 93.21, QED 0.87
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: WEWQIJGSOWZYLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 324.42, ALogP 2.64, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1
InChIKey: MHWHBMVPYRSQGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.35, ALogP 3.54, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(F)c3)ccc2o1
InChIKey: OKOPCYYMBGBJLQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C(COCc1ccccc1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: VOHDFHFXKUQHGL-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.45, ALogP 3.01, HBA 7, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4Cl)cc3)c2cc1OC
InChIKey: KQCBMFNKIZAQSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): Cc1cccnc1-c1cccnc1
InChIKey: CUFOFERURLMOCG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccnc(-c2cccnc2)c1
InChIKey: PSHHSLSNFBPXAN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc(-c2cccnc2)nc1
InChIKey: GKRQVVOAAXTIGR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c2cc1OC
InChIKey: FPZFOTHNFGTZRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): COc1cccc2c1CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: AEUPQCCDJKDASR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: OYPJZAIDSYWSEE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 312.33, ALogP 1.27, HBA 7, HBD 3, PSA 121.28, QED 0.71
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIKey: WEDWUMJCHQDOEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: XIEPNNMDKPLLAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 321.46, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: JLOHHEBPRUDIKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human recombinant H1 receptor
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CC3Cc4ccccc4C3)CC2)cc1
InChIKey: YMEBJHPCSQTYQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 305.47, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: FVMIAKGRUAFNMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 319.49, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: KPYUOWNNFWAQHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 336.43, ALogP 2.84, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: STRZBWNLFZFMED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): N#Cc1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1
InChIKey: XDRABJSEVOSBLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 278.36, ALogP 2.39, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): c1cc2nc(N3CCN(C4CC4)CC3)ccc2cc1C1CCCCC1
InChIKey: QUTAEBNYXKXKBI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 335.5, ALogP 4.57, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): Cc1cccc(-c2cccnc2)n1
InChIKey: JGRRGVGXYDGQLG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: NCMDQOIHFGGPGZ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: OOUWLDLZLGDRQA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 340.39, ALogP 1.74, HBA 8, HBD 2, PSA 110.28, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat cortical histamine H3 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4Cl)cc3)c2cc1OC
InChIKey: BIVCQZJNUCQVNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): c1cnc(-c2cccnc2)nc1
InChIKey: DYEAIDZAOQKZJM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cncnc2)c1
InChIKey: KQMVCAXWHXEDPU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3)c2cc1OC
InChIKey: DIKMXNTWZASZBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CCC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: CELAAZUTSNRGKM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 361.49, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)c2cc1OC
InChIKey: LBAQJHGPPPQHFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: SVALPNADURCFPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 335.45, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1
InChIKey: XBLBQWNQIGPMRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RDTRHBCZFDCUPW-IMDPBMAQSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1550.8
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: OWNUFKXWXAAHMZ-LERXPYHNSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1592.83
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: OSAZHXWZENYRCV-WKOWKQLHSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1526.77
Compound (SMILES): c1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: OEOKSYGSLJBPFM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 293.45, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: UHUACPOSAQLXOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1
InChIKey: BPMOOEDLDRJAKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.52, ALogP 5.14, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C1c2ccccc2OCC1CN1CCN(Cc2ccccc2)CC1
InChIKey: COMSERWZDSPXDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.43, ALogP 2.7, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CN(C)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: QPESSDPBPFKFCR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.39, ALogP 1.35, HBA 7, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): O=C(CN1CCCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: HLKRCJRWQUMSDX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.43, ALogP 1.89, HBA 7, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): c1cnn(-c2ccc3nc(N4CCN(C5CC5)CC4)ccc3c2)c1
InChIKey: DLJYPUKAIQNFQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.41, ALogP 2.7, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1
InChIKey: WUQWVKYUTITJHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human H3 receptor in GTPgamma-S-Assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.45, ALogP 3.89, HBA 4, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COc1cccc2c1CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: PGALYKJJGGBYSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1Cl
InChIKey: PWRBPHUOIIYBHI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 381.9, ALogP 5.65, HBA 3, HBD 0, PSA 33.45, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(=O)C4CC4)c3)ccc2o1
InChIKey: BQTMIBGMCRVQPU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1
InChIKey: ZXYGRUFRRCHPAK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): CN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: NZIYXDPUJYAIRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: Ki = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 444.75, ALogP 6.17, HBA 3, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): C[n+]1c[nH]cc1-c1cccnc1
InChIKey: BWYNAQVMYILNCY-UHFFFAOYSA-O
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 160.2, ALogP 0.9, HBA 1, HBD 1, PSA 32.56, QED 0.62
Compound (SMILES): c1cncc(-c2nnn[nH]2)c1
InChIKey: SECHDFHDDVELCV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.14, ALogP 0.26, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): c1cncc(-n2cnnn2)c1
InChIKey: JQGKKTUHZXGATO-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.14, ALogP 0.06, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCc1scnc1C(=O)Nc1nccs1
InChIKey: NEKHNMNDRFKPAI-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 239.32, ALogP 2.41, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: JJBIBJMEKGJEEN-MFFVVHDZSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 4582.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: WBBLPFKFIABCAU-ZLNZJKNVSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 4616.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: GNMUGJYMKZSQFD-KAZAOXHHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 4582.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: XCXRFOVBAHLCPH-YEZVVHDNSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 4633.41
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 1.97, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc(-c3cccnc3)c2)cc1
InChIKey: CWPOROUIZKNJHY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1cn(-c2cccnc2)cn1
InChIKey: YIGMADWICHWLTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CC(C)=CCCC(C)Cc1scnc1C(=O)Nc1nccs1
InChIKey: HXXGGECLJBMMNB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.5, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: ITEHNJXIICTCNU-RUWZNVMYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 4594.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: JWYHSLMUCDLPGK-TVWGFNMKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 4594.45