lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)ncn2)cc1
InChIKey: BZBCMKNPUNPRQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.34, ALogP 3.4, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CO)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PZLPJYDHCHHZDQ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.07, ALogP 2.92, HBA 5, HBD 3, PSA 84.91, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(C(=N)N)cc3)C2=O)cc1OC
InChIKey: BPQSFHAKWPDIHD-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa determined in Vitro
Measurement: Ki > 338 nM (pChEMBL 6.4710001945495605)
Descriptors: MW 502.59, ALogP 1.46, HBA 7, HBD 3, PSA 151.88, QED 0.33
Compound (SMILES): c1ccc(Cc2nc(-c3ccccc3)cn3cc(-c4ccccc4)nc23)cc1
InChIKey: GRAAEWCAOYIXQX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.45, ALogP 5.65, HBA 3, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): NCCCc1nc(-c2cccc([N+](=O)[O-])c2)cn2cc(-c3ccccc3)nc12
InChIKey: KVFFKWIKILEIPC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant on human Somatostatin receptor type 2
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.42, ALogP 3.86, HBA 6, HBD 1, PSA 99.35, QED 0.41
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: NSTUOVNEBPHBFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor in A431 cells in culture
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.45, ALogP 2.82, HBA 7, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): O=C1N(CCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RGXATHSMICGKLT-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 577.75, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-QPLCGJKRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal Hexahistidine-tagged human recombinant IDH1 R132C mutant expressed in Escherichia coli BL21 (DE3) cells assessed as NADPH consumption in presence of alpha KG incubated for 1 hr by MST assay
Measurement: IC50 = 42330 nM (pChEMBL 4.369999885559082)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QOUBFLWPVOUBIQ-JWQCQUIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 548.04, ALogP 3.34, HBA 6, HBD 2, PSA 107.82, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: DVOIJAPNWLCYFS-BVISCIAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)ns1
InChIKey: HQUROWSOVPCBLR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): NC(=O)N(O)C[C@@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-CYBMUJFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): COc1ccccc1N1CCNC(CNC(=O)c2ccc(NS(C)(=O)=O)cc2)C1
InChIKey: KSSFMKSIGXBNOC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.52, ALogP 1.27, HBA 6, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): Cc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: JXDJARWIPBCTJS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.38, ALogP 3.81, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCNCC2)cc1
InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 1.3, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 207.23, ALogP 1, HBA 4, HBD 1, PSA 58.41, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(Cl)cc1
InChIKey: ZWTDQYDEOKABAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1
InChIKey: AYSLYXJUYHXKHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: IIARRAXFKHAOSL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1CCCCC1
InChIKey: BSOQQLHCSQDASV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.39, ALogP 3.72, HBA 4, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): COCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: GQZKUHJUDVPPDA-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 567.71, ALogP 3.42, HBA 7, HBD 3, PSA 124.1, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCCc4c[nH]c5cccc3c45)cc2)cc1
InChIKey: TWJSVVKBRWHUPB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity of the human V2 receptor was assessed by the accumulation of cAMP in transfected HEK293 cells.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.59, ALogP 6.99, HBA 2, HBD 2, PSA 65.2, QED 0.29
Compound (SMILES): CNC(=O)N(O)CC1COc2cc(Oc3ccccc3)ccc2O1
InChIKey: HRVQURSKLLIOCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]AA to LTB4 in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.34, ALogP 2.65, HBA 5, HBD 2, PSA 80.26, QED 0.67
Compound (SMILES): Cc1cccc(N2CCNCC2)c1
InChIKey: JIWHIRLNKIUYSM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: SDXHCPILVHHMBE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(I)cc1
InChIKey: GVUSGQKIFWQTRA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.24, ALogP 4.06, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): c1ccc(CCCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DJKYSTXGOFAUDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 413.61, ALogP 6.53, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(OC)cc2)cc1
InChIKey: XBRQVZPDETWVCL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.66, ALogP 6.54, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: KQDYMBSCZWIPMB-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 2.62, HBA 6, HBD 3, PSA 114.87, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc3ccccc3c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: COXHSSWZQBEBOP-LZAVMWCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): CCCN(CCC)C1CC=C(C#N)CC1
InChIKey: WKFNOWSGTCBYBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 206.33, ALogP 3.11, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): CN(C)CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: BWCPEJTYOIDPGP-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 590.17, ALogP 3.37, HBA 6, HBD 2, PSA 77.15, QED 0.38
Compound (SMILES): CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VJWZUOKQCXSJRH-FQLXRVMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-alpha-MSH as a radioligand in membranes of HEK 293 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.14, ALogP 3.49, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): Clc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1
InChIKey: AXXUWCYZHZZTPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.5, ALogP 7.83, HBA 2, HBD 0, PSA 12.47, QED 0.29
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate measured after 15 mins by fluorimetry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: YYIQYPQLONBNTI-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 579.77, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCC(=CC#N)CC1
InChIKey: FMKZTRTUGPXJFV-LCYFTJDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.36, ALogP 3.5, HBA 2, HBD 0, PSA 27.03, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#N)C#N)CC1
InChIKey: FGVSZVRUGNMGKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity on High Affinity Site of Dopamine receptor D2S
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 245.37, ALogP 3.39, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(NCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: NYWWJUHGBUNGMO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1
InChIKey: SQUYVPKYSJAHMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)c(Cl)c1
InChIKey: CXSGUJMITTULMK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: NZYWMMNENUUGQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 295.37, ALogP 4.45, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@@H](CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIKey: IYJDQLQMYQTJHS-VSGJHWFKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): Fc1ccc(C(OCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YQAUVRIQPVOXOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.56, ALogP 6.42, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GRCXYAMUGBVXNL-ZCKMNMIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1566.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: ZKABMENGQLCEDM-HHYGOIQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas dferens
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1581.94
Compound (SMILES): COc1ccc2c(c1)CC(CNCCN1CCC(CNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: OSROTSUOLDJSCS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 535.75, ALogP 4.62, HBA 5, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc(O[C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: CQSZAGYICKRCBC-FOIFJWKZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 550.66, ALogP 1.61, HBA 10, HBD 5, PSA 157.3, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC(NC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: BRQNJSZAEBIZIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y1 receptor
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 507.7, ALogP 4.13, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccc4ccccc4c2)C[C@@]3(O)[C@H]1C5
InChIKey: UUQBOLXVOARDCW-GNSTZDAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.59, ALogP 4.62, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C1N(CCCc2ccccc2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: KVUTWAGBLCNQDK-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.76, ALogP 4.62, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: KNQYKTPBDSEUQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA in presence of [3H]- CPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.09, ALogP 2.02, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): Cn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: GCIXZVURAVDWTO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA in presence of [3H]- CPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.06, ALogP 1.53, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): O=c1n(Cc2ccc(F)c(F)c2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: CTGXQQIZDHNORP-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 605.67, ALogP 4.03, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): O=c1n(CCCC2CCCC2)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: TUMUJRMAOYVUBD-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 589.76, ALogP 4.67, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): O=c1n(CCCC(F)(F)F)ccn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: HSZKIHQOXWXCHQ-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 589.64, ALogP 4.04, HBA 8, HBD 3, PSA 118.25, QED 0.2
Compound (SMILES): O=C1/C(=C\c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: LDINXOXSKGHJMD-AUJVTASBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DPDPE from Opioid receptor delta 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1N
InChIKey: DKYRHGSPAUMYSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.37, ALogP 4.87, HBA 5, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(O)cc1
InChIKey: MIJWZALSSVTKAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane was determined
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CCCN(CCC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: KFFUJJZHHFGBET-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 616.25, ALogP 5.05, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIKey: RZAFDJBHOKVKCS-QBHOUYDASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measurement of cAMP accumulation levels in CHO cells expressing human beta-2-adrenergic receptor
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 596.73, ALogP 3.38, HBA 9, HBD 5, PSA 148.07, QED 0.22
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NZFOAFMMTRRDOT-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.07, ALogP 3.74, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: CZYWISSWYXNFKP-CLJLJLNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 533.07, ALogP 3.44, HBA 5, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): CC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: CNFABQCMMPFOSJ-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.13, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.46
Compound (SMILES): CNC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: WCGBCJLMDLDHIT-RUZDIDTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory effect of compound was measured in bovine trypsin
Measurement: Ki = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 535.67, ALogP 2.4, HBA 5, HBD 4, PSA 131.46, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1O
InChIKey: LYCJVGDAEAJXKC-HMTLIYDFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measurement of cAMP accumulation levels in CHO cells expressing human beta-2-adrenergic receptor
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.66, ALogP 1.95, HBA 9, HBD 5, PSA 148.07, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-QMMMGPOBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of N-terminal MBP-tagged full length human TPH1 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccc2)c1
InChIKey: OCFVPXSVUGEHLH-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.55, ALogP 2.43, HBA 4, HBD 3, PSA 119.59, QED 0.38
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: IBWGEULGEOTIMC-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.56, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
InChIKey: XDQXFQABFIWNIW-DJNXLDHESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.45, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)c1
InChIKey: PPKCSWKQBJHULC-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.57, ALogP 3.92, HBA 3, HBD 3, PSA 99.28, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: AUHOANGQVJBRSL-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.48, ALogP 2.77, HBA 4, HBD 4, PSA 117.3, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1
InChIKey: CHNZHMOJVWRFKO-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.48, ALogP 3.07, HBA 3, HBD 4, PSA 108.07, QED 0.36
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 (Cytochrome P450) 2C9
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1O
InChIKey: GMVLGJDMPCRIJK-CGZBRXJRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.44, ALogP 1.59, HBA 5, HBD 3, PSA 96.89, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1O
InChIKey: SEGBQNJGOCXIGC-FHERZECASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 1.2, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: KFOOLNBRSKFIGV-BANTUNORSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2018.36
Compound (SMILES): CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C
InChIKey: ZDXGFIXMPOUDFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SSPMQQSXRJFYNN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Antagonist activity at angiotensin 2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.05, ALogP 5.41, HBA 6, HBD 2, PSA 118.36, QED 0.27
Compound (SMILES): COc1cc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2cc1OC
InChIKey: MBPZQLMDDBIIGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.48, ALogP 3.37, HBA 7, HBD 0, PSA 69.21, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VRTFYRIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-GYZIEVATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: UDURNHDRCUMUOV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 1, PSA 70.98, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-YTFADBMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1
InChIKey: JUPOMVKEXZPGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in rat pre-frontal cortex
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): Cc1nc2cccc(C)n2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: PUJAGVRPJZNJPF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2c(Cl)cc(C(F)(F)F)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: JRMVEEDZCPVFFK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 461.87, ALogP 5.02, HBA 5, HBD 0, PSA 50.75, QED 0.43
Compound (SMILES): CCOc1ccc(CC(C)N)cc1
InChIKey: CCAMEVFYMFXHEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 179.26, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2c1
InChIKey: FPQNWBCHCMEAKI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2sc3ccccc3c2C1
InChIKey: JMXRRARDLWHYJN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 375.5, ALogP 3.82, HBA 5, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCCN1CCc2oc3ccccc3c2C1
InChIKey: KKLYBLFGKSXYJZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1cc(C)n2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: GICQFAWDMCTLDM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 387.48, ALogP 3.97, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: FGTWZUQEDNXLLZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VYTSZGCMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=c1c(CCN2CCc3oc4ccccc4c3C2)c(Cc2ccccc2)nc2ccccn12
InChIKey: WGLYZLZIIJTKAG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 435.53, ALogP 4.63, HBA 5, HBD 0, PSA 50.75, QED 0.4
Compound (SMILES): Cc1nc2ccc(I)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: RTXNZOCMRSFEID-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 485.33, ALogP 3.95, HBA 5, HBD 0, PSA 50.75, QED 0.41
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AIASBFLKLNIZOK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: AKZOIEBLVQLVTR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 428.32, ALogP 4.66, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-FHWLQOOXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccc(Cl)cc3c2C1
InChIKey: RJGDAIXCXQIWEK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human Alpha-2C adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3c(Cl)cccc3c2C1
InChIKey: HNRZWHPQDGUUSO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): COc1cccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc12
InChIKey: HPNSJGWCFMHOJX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 389.46, ALogP 3.36, HBA 6, HBD 0, PSA 59.98, QED 0.54
Compound (SMILES): S=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: HZJMNKSWEHKWFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 264.78, ALogP 4.15, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: GXAOGWQBVDMAMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.78, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1nc2c(C)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: WLWNODXEXGTHDO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: GZFYZEHGCPEJAC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-SOOAOKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O)N(C)C(=O)OCc1ccccc1
InChIKey: JSXZJHBCLGHLND-KEKPXRHTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 622.76, ALogP 4.25, HBA 7, HBD 1, PSA 125.56, QED 0.35