lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=Nc2cccc(Cl)c2CN1
InChIKey: UDUQYNVUNNDSEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): NC1=Nc2ccc(Cl)c(Cl)c2CN1
InChIKey: VBKOTIVQMCTTAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 216.07, ALogP 2.04, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): Cc1ccc(CCN2CCC[C@@H]2C)cc1
InChIKey: BFMXEUSPYLVDSY-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CCC[C@H]2C)cc1
InChIKey: BFMXEUSPYLVDSY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CCCC2)cc1
InChIKey: RLADTPQRCGVXDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 189.3, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccccc1CCN1CCCC1
InChIKey: YLUDJHIUYWQPKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 205.3, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: OMLMIMBQEODIGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.53, ALogP 6.67, HBA 4, HBD 2, PSA 72.52, QED 0.32
Compound (SMILES): Cc1cccc(CCN2CCC[C@@H]2C)c1
InChIKey: PXZKWHANTMQGIH-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1cccc(CCN2CCC[C@H]2C)c1
InChIKey: PXZKWHANTMQGIH-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 203.33, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: NADJHSGVCGEDEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.5, ALogP 6.28, HBA 4, HBD 2, PSA 72.52, QED 0.34
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: AFYRPFJWRJINKI-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.24, ALogP 4.22, HBA 6, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)[C@@H](C)N)C(C)C)c1
InChIKey: SOSFYACMVJVEJQ-NPAPAHQKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WWFAEBUHIGIWNK-KHLMYIKTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 951.19, ALogP -1.07, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CHQPBFJDZBBZJD-OGHQQVQQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1043.33
Compound (SMILES): Cc1nsc(N2CCCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: OLYKJWCSZWALRH-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.53, ALogP 0.49, HBA 7, HBD 1, PSA 81.67, QED 0.81
Compound (SMILES): Cc1nsc(C2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: VOGHUMVQJUHEBV-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 377.51, ALogP 1.15, HBA 6, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: ADOGGHZNEGBRNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.32, ALogP 2.98, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: LKRPIMOVLOWXBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
InChIKey: PZVDYPMNMHJRDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.71, ALogP 2.86, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): CSc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-DEOSSOPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CCCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: VOMXAEVLYMPJDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.5, ALogP 5.19, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)no1
InChIKey: AMGRFGOMMLURCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: VEAZXTGDLQXXBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
InChIKey: BHUPGRGYQVYNBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 1, PSA 68.02, QED 0.64
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Binding affinity to full-length human PRDX1 by surface plasmon resonance analysis
Measurement: Kd = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): CCc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CVJDIBOZSPIVKU-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.46, ALogP 3.6, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: SKVZAVBUTKYIAK-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: PAFAWYISTWGZAG-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1C.[Na+]
InChIKey: ZMXRETZYSNXXLP-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.46, ALogP 3.65, HBA 6, HBD 3, PSA 126.56, QED 0.34
Compound (SMILES): Cc1cccc(CCN2CCCC2)c1
InChIKey: AXQOVIUHTPHFNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 189.3, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)OCC)C4=O)cc3)cc2)SC1=S
InChIKey: MSTLRYGUKWIUFM-XAXJTDPRSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-w
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 839.05, ALogP 7.85, HBA 12, HBD 0, PSA 111.68, QED 0.05
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: JCRLKKFCFDVDDV-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.24, ALogP 4.35, HBA 6, HBD 2, PSA 91.14, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CN)C(C)C)c1
InChIKey: YBORROWXCFESBC-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 596.22, ALogP 3.96, HBA 6, HBD 2, PSA 91.14, QED 0.48
Compound (SMILES): CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: DPJOADTYQPSSOH-LWFLANIVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 951.19, ALogP -0.93, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OBDOGETZOBOLDY-GCFINZEGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 985.2, ALogP -0.41, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): COc1ccccc1-c1ccc(Cn2ccnc2)cn1
InChIKey: HYYJAJLUYBIUOD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 4391 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.32, ALogP 3, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-VGQJWJISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1F
InChIKey: MFCKBKUCJVOIPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 271.27, ALogP 3.27, HBA 3, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: AOPYQGHIYMDBCU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 3, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: RAEJZLUTUUNZSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.92, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): Cc1nsc(N2CCN(C(=O)[C@@H]3CN[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIKey: WUVTVUSVMWDLCA-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.5, ALogP 0.1, HBA 7, HBD 1, PSA 81.67, QED 0.8
Compound (SMILES): COc1cccc2c1N=C(NCC(F)F)NC2C
InChIKey: NWEWYDOUXVOLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 255.27, ALogP 2.2, HBA 4, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: WZXBWZLVHBHFDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 401.94, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N4CCCCC4)cc3)c2)o1
InChIKey: AOBVNVRAFXWMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 4.65, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnco2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: CQVKCSUEBQUYPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 333.39, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: FFSGTXINCSICHG-BYGWLNTFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 682.52, ALogP 8, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCCCO)cc3)c2)o1
InChIKey: PVXQVDFLEUKVGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.41, ALogP 3.13, HBA 5, HBD 2, PSA 88.25, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c2)o1
InChIKey: SOSFFFFZOSFXEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 406.49, ALogP 3.08, HBA 6, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
InChIKey: RHIIBCBXFYNAOU-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUUHQEFCLDKFAL-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: LYHWJPDKQGCMKY-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.44, ALogP 3.34, HBA 6, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): CS(=O)(=O)O.Fc1cccc(F)c1-c1nc(-c2ccccc2)c(-c2ccc3nc[nH]c3c2)[nH]1
InChIKey: AMUYQYGUOJTPOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.38, ALogP 5.57, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)CC)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JOZALXQUIMQHHA-AVTNSMPVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-RASJINCSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in CHO cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: DWZCXYUZSXSRCU-OQYWAUBWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 937.16, ALogP -1.32, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XJIWJTAALOWWFJ-UKAHRKLESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 638.3, ALogP 4.96, HBA 6, HBD 1, PSA 68.36, QED 0.4
Compound (SMILES): Fc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: ZTUXTZXKGIOWAT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 2153 nM (pChEMBL 5.670000076293945)
Descriptors: MW 253.28, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIKey: LWADKIHYDIYKDX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 2768 nM (pChEMBL 5.559999942779541)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: GEUMIEIEKKCMCZ-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.57, ALogP 1.45, HBA 7, HBD 1, PSA 81.67, QED 0.78
Compound (SMILES): Cc1nc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: PLXQKDCMQVUJJI-DNVJHFABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.58, ALogP 2.71, HBA 5, HBD 2, PSA 104.54, QED 0.65
Compound (SMILES): C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-YFKPBYRVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WMIWAHNZDCLEIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.42, ALogP 5.21, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-RXMQYKEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)c4cccc(C#N)c4)cc3)c2)o1
InChIKey: SFNIRCCRPGVFOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.46, ALogP 5.17, HBA 5, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)O)cc3)c2)o1
InChIKey: VROADSGRHRDRSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 294.31, ALogP 3.72, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3)c2)o1
InChIKey: FCHPZLSLIWSCQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.92, ALogP 5.95, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: QMNHMVCEPQWJSQ-YBCXJFLXSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 885.08, ALogP 6.97, HBA 12, HBD 2, PSA 152.14, QED 0.05
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O
InChIKey: PDSMERZPTTYLFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 544.44, ALogP 6.37, HBA 6, HBD 2, PSA 106.66, QED 0.27
Compound (SMILES): CCC(c1ccc(-c2ccsc2)cc1)n1ccnc1
InChIKey: JCRCIQARESXRFA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Sprague-Dawley rat testicular CYP17
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 268.39, ALogP 4.61, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(c1ccc(-c2ccsc2)cc1)n1ccnc1
InChIKey: CPEUHVZSVWFLMC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Sprague-Dawley rat testicular CYP17
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 254.36, ALogP 4.22, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
InChIKey: KNZNKJDEMHGXSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 294.13, ALogP 3.5, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ODHBRFGOHMIIEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 448.39, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SBAQYPMYNRQKBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.37, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4cccc(CN5CCOCC5)c4)cc3)c2)o1
InChIKey: AIQPJPDWXLMWBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.58, ALogP 4.78, HBA 6, HBD 1, PSA 80.49, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1
InChIKey: BFVNHKDXWONWHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)c2)o1
InChIKey: PGONBMCLDBGMIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.9, ALogP 5.6, HBA 4, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIKey: KJUQWLSBEXCOOD-HCWHUNCVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 524.04, ALogP 3.48, HBA 7, HBD 1, PSA 87.54, QED 0.49
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: LIKZXCROQGHXTI-UHFFFAOYSA-M
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed as inhibition of UTP-induced calcium mobilization
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 394.41, ALogP 3.03, HBA 6, HBD 3, PSA 126.56, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: TXMRAEGWZZVGIH-UHFFFAOYSA-M
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.19, ALogP 2.05, HBA 5, HBD 2, PSA 114.53, QED 0.49
Compound (SMILES): Cc1cc(C)c(CCN2CCC[C@H]2C)c(C)c1
InChIKey: QBCRKTLSCLLIPY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 231.38, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4C(F)(F)F)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: PHJLZEGAYUWOCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 560, ALogP 6.6, HBA 6, HBD 2, PSA 106.66, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZABHXVCIKRRWGE-OLPQHFNPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 909.11, ALogP -2.1, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CCCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
InChIKey: TYNKFZNKNQQZMB-GUICQBDJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MBLODLLZWHUJED-INYUMPDKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 979.24, ALogP -0.29, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): CCC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: XMXFDSWFBHZLTR-FBXLTAPESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 610.24, ALogP 4.71, HBA 5, HBD 1, PSA 76.2, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDPYLPBMPHWVGO-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.45, ALogP 3.38, HBA 7, HBD 0, PSA 92.04, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IEZYEEBKOXBUJC-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.55, ALogP 3.77, HBA 8, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UEIIMJAHRTUJMW-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 510.58, ALogP 4.63, HBA 8, HBD 0, PSA 101.27, QED 0.3
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: NZBRXUBKIJFZOJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.38, ALogP 4.67, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: NHLHLDRELLISCL-LSJNQNCOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 794.73, ALogP 11.12, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
InChIKey: JDPGHZDOBUGUDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 259.69, ALogP 2.85, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: BVGHDOMJGHGNCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.48, ALogP 4.96, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1
InChIKey: CFEHGVYGSPBBGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.56, ALogP 4.32, HBA 6, HBD 2, PSA 114.19, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccccc4)cc3)c2)o1
InChIKey: QPHJAKYGFBAGRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.45, ALogP 4.95, HBA 4, HBD 1, PSA 68.02, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)c2)o1
InChIKey: VYPFXAQENHJVIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.53, ALogP 4.64, HBA 6, HBD 2, PSA 114.19, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: HKIIFTOBMULLCQ-WKAHBFOZSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 841.02, ALogP 6.96, HBA 11, HBD 2, PSA 142.91, QED 0.06
Compound (SMILES): C[C@@H]1CCCN1CCc1ccccc1O
InChIKey: XLLMSPMZEFQVLD-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 205.3, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc(C)c(CCN2CCCC2)c(C)c1
InChIKey: IYOUBSBBWJSRIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.36, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CCCN1CCc1ccccc1O
InChIKey: XLLMSPMZEFQVLD-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 205.3, ALogP 2.42, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc(C)c(CCN2CCC[C@@H]2C)c(C)c1
InChIKey: QBCRKTLSCLLIPY-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 231.38, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4Cl)nc3-c3ccccc3)cc21.CS(=O)(=O)O
InChIKey: NEVWSKGHXIFELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 509.99, ALogP 5.72, HBA 6, HBD 2, PSA 106.66, QED 0.31
Compound (SMILES): CC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3[C@@H](NC(=O)CCN(C)C)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: LXQPRPPIKVZVOG-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 596.22, ALogP 4.32, HBA 5, HBD 1, PSA 76.2, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GBROUOPQHPBRHI-DJGQEPPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 520.7
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCC(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RUKCGYZDLPIDHQ-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 502.48, ALogP 3.99, HBA 8, HBD 0, PSA 101.27, QED 0.33
Compound (SMILES): COCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PIISJSXOJJEJHX-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 478.54, ALogP 3.07, HBA 9, HBD 0, PSA 110.5, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2cc(-c3nnc(C)o3)ccc2C)cc1
InChIKey: OPBNIMJYYCILLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.45, ALogP 5.28, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1
InChIKey: YYOOAVJLTXUPEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.48, ALogP 4.63, HBA 5, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1
InChIKey: UHBZCEYZFPBQEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.45, ALogP 5.28, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CC1NC(N)=Nc2c(Cl)ccc(Cl)c21
InChIKey: NTQGRGIDSHBSJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 230.1, ALogP 2.6, HBA 3, HBD 2, PSA 50.41, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: PFZYNGPCNCRLFU-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 234.3, ALogP 2.62, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Oc1ccccc1CCN1CCCC1
InChIKey: MCYUAYDQGCYEGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 191.27, ALogP 2.03, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: KYTPZOARRDNICZ-TWLRFMQXSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 782.94, ALogP 6.9, HBA 10, HBD 2, PSA 133.68, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
InChIKey: MEWOLNCWQUCYPM-BOVCXGLBSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of Bak peptide binding to human recombinant Bcl-Xl
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 796.97, ALogP 6.94, HBA 10, HBD 2, PSA 133.68, QED 0.07
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCCC2)cc1
InChIKey: YFOCDNYNVHXLJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 220.27, ALogP 2.23, HBA 3, HBD 0, PSA 46.38, QED 0.58
Compound (SMILES): C[C@H]1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIKey: PFZYNGPCNCRLFU-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 234.3, ALogP 2.62, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BESVDGAGHUYOPY-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 466.5, ALogP 3.4, HBA 8, HBD 0, PSA 101.27, QED 0.34