lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: LUHZEGCYRCFTEQ-WGXSSYHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 808.13, ALogP 4.52, HBA 11, HBD 9, PSA 161.54, QED 0.05
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-IDZRBWSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 8759 nM (pChEMBL 5.059999942779541)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DYIKCSJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 22435 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-OCBJUFRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 15589 nM (pChEMBL 4.809999942779541)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CN(C[C@@H](N)Cc1ccc(O)cc1)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MFJISDVQUKRCLK-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 4141 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: DMLHWKHAUAYLLT-OAQYLSRUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.55, ALogP 0.94, HBA 5, HBD 6, PSA 157.4, QED 0.23
Compound (SMILES): O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
InChIKey: TYCNXOAPQGVAQU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.25, ALogP 0.11, HBA 5, HBD 2, PSA 124.34, QED 0.76
Compound (SMILES): N#Cc1c(-c2ccc(F)c3ccccc23)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: XMNQPHZZGZSWSW-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.92, ALogP 7.08, HBA 3, HBD 1, PSA 40.23, QED 0.3
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1F
InChIKey: FWVWHGXSEQRIPA-OQKWZONESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CC(C)O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: PXGMOFVEMKIYBL-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): C=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DAYZTFAZYTUMGD-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.2, HBA 5, HBD 0, PSA 40.96, QED 0.32
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OC)c2)CC1)c1ccccc1
InChIKey: QXVPJBFZQYNEQD-GHVJWSGMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccc(OC)cc2)CC1)c1ccccc1
InChIKey: ZLAWFXLXUPPLDK-GHVJWSGMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.65, HBA 5, HBD 0, PSA 37.3, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: QOCMZEOVWQAOFT-XYISZGLCSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpb
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 845.06, ALogP 3.4, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)O
InChIKey: CLAPAZQQSRVIAI-HWYAFXHLSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis ptpb
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 859.08, ALogP 3.79, HBA 7, HBD 8, PSA 230.93, QED 0.13
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)CCSC)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: UPFUMJWDRHUAMO-RRXWZPBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 876.27, ALogP 5.8, HBA 11, HBD 10, PSA 158.89, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccccc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: DYNPVHDFHDLSIX-PVUMIAEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 796.11, ALogP 3.69, HBA 11, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: XRMXOTSKNBLIMY-RYICAFHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 858.19, ALogP 5.26, HBA 11, HBD 10, PSA 170.33, QED 0.03
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccncc2C1
InChIKey: ZJMYARLVRTXNSZ-CGHJUBPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 0.33, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)N[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: SMNTXTQPDXQYIC-SXOMAYOGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 529.64, ALogP 2.6, HBA 5, HBD 6, PSA 157.4, QED 0.15
Compound (SMILES): NC(CSCc1oc(-c2ccccc2)cc1C(=O)O)C(=O)O
InChIKey: OWKFSBMZASSGMV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.35, ALogP 2.29, HBA 5, HBD 3, PSA 113.76, QED 0.72
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-FRXPANAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 6059 nM (pChEMBL 5.21999979019165)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: AAWZZJKNYPHEQF-QOWZYKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 780.12, ALogP 3.98, HBA 10, HBD 9, PSA 150.1, QED 0.05
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: XFYJDNIWCZVIND-RYICAFHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 858.19, ALogP 5.26, HBA 11, HBD 10, PSA 170.33, QED 0.03
Compound (SMILES): CC(C)(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: ITWYDLRLERCMPL-NRFANRHFSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.58, ALogP 1.33, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccccc2F)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: AWJBAVBSSHZSIO-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.86, ALogP 5.93, HBA 3, HBD 1, PSA 40.23, QED 0.43
Compound (SMILES): N#Cc1c(CCc2ccccc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: GENZEPWXMIRUES-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.93, ALogP 5.9, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): N#Cc1c(-c2ccccn2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: UBCLUDKYNBBUHB-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.86, ALogP 5.18, HBA 4, HBD 1, PSA 53.12, QED 0.49
Compound (SMILES): COc1cccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)c1
InChIKey: NZLCIETULYAIIT-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.9, ALogP 5.79, HBA 4, HBD 1, PSA 49.46, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: CXRNEASILRVLRU-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.32, ALogP 6.44, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): N#Cc1c(-c2cccc(F)c2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: FZTAZWACSBKKNR-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.86, ALogP 5.93, HBA 3, HBD 1, PSA 40.23, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIKey: JNTMAZFVYNDPLB-PEDHHIEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): N#Cc1c(O)nsc1Oc1ccc(Oc2ccccc2)cc1
InChIKey: ZOSLMNGQZUCCEX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 4.3, HBA 6, HBD 1, PSA 75.37, QED 0.78
Compound (SMILES): COc1nsc(Nc2ccccc2)c1C#N
InChIKey: HOMILKDLUZMRBS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 231.28, ALogP 2.77, HBA 5, HBD 1, PSA 57.94, QED 0.88
Compound (SMILES): Cn1sc(Nc2ccccc2)c(C#N)c1=O
InChIKey: PSFNLRAKDVOACZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 231.28, ALogP 2.06, HBA 5, HBD 1, PSA 57.82, QED 0.86
Compound (SMILES): CC(C)c1ccc(Sc2snc(O)c2C#N)cc1
InChIKey: QBRHKBNVDBCHDO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.39, ALogP 3.99, HBA 5, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): N=c1c2ccccc2nc2n1CCC2
InChIKey: AOSPPBURKIEYRC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 716.14 nM (pChEMBL 6.139999866485596)
Descriptors: MW 185.23, ALogP 1.46, HBA 3, HBD 1, PSA 41.67, QED 0.66
Compound (SMILES): N=c1c2ccccc2nc2n1CCCCCC2
InChIKey: JMXRMRMGWCXWFG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 3040.89 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.31, ALogP 2.63, HBA 3, HBD 1, PSA 41.67, QED 0.74
Compound (SMILES): O=C(CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JRASIRPQGFDZLA-UIOOFZCWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit testis recombinant ACE C domain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.58, ALogP 3.67, HBA 4, HBD 4, PSA 128.36, QED 0.23
Compound (SMILES): CCC(C)[C@H](NCc1ccccc1F)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: NWEHAMQGCHTUHB-LAUUFCHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 624.55, ALogP 8.31, HBA 3, HBD 1, PSA 35.58, QED 0.23
Compound (SMILES): CCC(C)[C@H](NCCc1ccccc1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: IFXWGARQBJZOGX-ZXFDNSAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 620.59, ALogP 8.21, HBA 3, HBD 1, PSA 35.58, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c3ccccc32)CC1
InChIKey: OFDFSLKEZUMNQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 580.01, ALogP 5.67, HBA 7, HBD 1, PSA 69, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: PXHYKZAQKZISEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.98, ALogP 4.47, HBA 6, HBD 1, PSA 60.41, QED 0.61
Compound (SMILES): CCC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: SYYIQIAIEQVVKQ-UCSBTNPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.99, ALogP 5.69, HBA 3, HBD 1, PSA 49.57, QED 0.55
Compound (SMILES): COc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
InChIKey: QCNZJTMUODZSDV-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.57, ALogP 5.04, HBA 4, HBD 1, PSA 58.8, QED 0.58
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(O)cc2)CC1
InChIKey: SGUUQNTXTRYMHM-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.54, ALogP 4.74, HBA 4, HBD 2, PSA 69.8, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCSSCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XCPOVYLRRXLBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.77, ALogP 1.16, HBA 8, HBD 4, PSA 178.52, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS)cc1
InChIKey: JZKNJCVXNLUHEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 288.39, ALogP 0.31, HBA 4, HBD 3, PSA 89.26, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc2c(O)c(-c3ccccc3)c(O)nc12
InChIKey: XWRIMEVQDODFAZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.26, ALogP 3.22, HBA 5, HBD 2, PSA 96.49, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: IVBUQXPWGXLDMG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.33, ALogP 1.46, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCCS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: NHHUZEGFLFLFTL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.36, ALogP 1.85, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCCCS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: JBXKJQMZTVUBIM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 285.38, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4ccc5ccccc5c4)c3)c(O)nc2cc1Cl
InChIKey: SMYJSWXAJDOXCZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.87, ALogP 6.66, HBA 4, HBD 2, PSA 77.14, QED 0.33
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4csc5ccccc45)c3)c(O)nc2cc1Cl
InChIKey: JOCNNZDTMZKTMR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 428.9, ALogP 6.72, HBA 5, HBD 2, PSA 77.14, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCCCCCN
InChIKey: MYGFRZYTDALODH-SANMLTNESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.73, ALogP 4.18, HBA 5, HBD 5, PSA 116.48, QED 0.16
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN
InChIKey: NQTCCJYYZCIZLH-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): c1ccc2c(NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CRXRFHPFIFVXJP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 534.79, ALogP 9.19, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): CC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: HDCICPRPCFHBGD-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 242.32, ALogP 3.48, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: UXHYZGZHMBOLKB-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 256.34, ALogP 3.87, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-JXPYRENWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1=O
InChIKey: GTLQVJJXEZWWMS-QWOIFIOOSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 552.63, ALogP 3.63, HBA 9, HBD 2, PSA 111.63, QED 0.27
Compound (SMILES): C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1=O
InChIKey: WUKAFOPIIOGNJA-QWOIFIOOSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 550.62, ALogP 3.41, HBA 9, HBD 2, PSA 111.63, QED 0.21
Compound (SMILES): O=c1c2ncn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O)[C@H]3O)c2ncn1CC1CC1
InChIKey: UTXUWUTZGDAURC-DWCTZGTLSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 564.64, ALogP 3.63, HBA 9, HBD 2, PSA 111.63, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(CCCc3ccc(Cl)cc3)C2)C1
InChIKey: CZSUCMAQMLGPBX-JSOSNVBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of HERG potassium channel expressed in HEK cells by whole cell patch clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 627.15, ALogP 6.93, HBA 3, HBD 0, PSA 47.1, QED 0.27
Compound (SMILES): CCCNC(=O)c1ncn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1N
InChIKey: WDTCPECKAJIGNI-BQOYKFDPSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 542.64, ALogP 3.23, HBA 8, HBD 4, PSA 131.86, QED 0.23
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Oc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIKey: IIUOCTOEVNXRTP-ISJGIBHGSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 494.55, ALogP 4.19, HBA 8, HBD 2, PSA 102.52, QED 0.33
Compound (SMILES): CN(Cc1n[nH]c(O)n1)C[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: BZPPUKJKOJHWKN-XJABCFGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.5, ALogP 5.76, HBA 5, HBD 2, PSA 74.27, QED 0.36
Compound (SMILES): CCC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(OC)cc2Cl)CC1
InChIKey: SILNTLFKAKKABH-HHPDBAQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.02, ALogP 5.69, HBA 4, HBD 1, PSA 58.8, QED 0.49
Compound (SMILES): CCC(C)[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(OC)c(OC)c2Cl)CC1
InChIKey: RQLADVKDBKSJGJ-HHPDBAQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.04, ALogP 5.7, HBA 5, HBD 1, PSA 68.03, QED 0.44
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1
InChIKey: XLQHHMIAYGQQKR-QHCPKHFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.57, ALogP 5.04, HBA 4, HBD 1, PSA 58.8, QED 0.58
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCSSCCC(=O)Nc2nnc(S(N)(=O)=O)s2)s1
InChIKey: ATIAHMMSIUIHRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 534.67, ALogP -0.58, HBA 14, HBD 4, PSA 230.08, QED 0.16
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: IYRZPMPRWYLMEU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.7, ALogP 3.87, HBA 5, HBD 2, PSA 96.49, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccccc3)c(O)nc2cc1F
InChIKey: DJMZJHMVMJIAOX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.25, ALogP 3.36, HBA 5, HBD 2, PSA 96.49, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc2nc(O)cc(O)c2c1
InChIKey: GGMDSWMTVZEDCD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 206.16, ALogP 1.55, HBA 5, HBD 2, PSA 96.49, QED 0.54
Compound (SMILES): COCCCS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: SGHKGZWMESVVEE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 301.38, ALogP 1.48, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1ccccc1-c1cccc(-c2c(O)nc3cc(Cl)c(C#N)cc3c2O)c1
InChIKey: PSQCGDAJJBYDRJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.84, ALogP 5.51, HBA 5, HBD 2, PSA 86.37, QED 0.47
Compound (SMILES): Cn1cc(-c2cccc(-c3c(O)nc4cc(Cl)c(C#N)cc4c3O)c2)cn1
InChIKey: OLWCAGIEEMMBBD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.8, ALogP 4.24, HBA 6, HBD 2, PSA 94.96, QED 0.55
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCCN
InChIKey: JVABRSKYONHNRR-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -80 mV by two electrode voltage clamp method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCC3CCC3)C2)C1
InChIKey: HJONUQJNSLJIMX-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 528.62, ALogP 5.1, HBA 3, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): COCCOc1nc(N)c2nc(NN)n(Cc3ccccc3)c2n1
InChIKey: AYBHJBDKEOYVHM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by luciferase reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.36, ALogP 0.77, HBA 9, HBD 3, PSA 126.13, QED 0.33
Compound (SMILES): CCCC(=O)NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NHLNXRIZUSPOSP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.94, ALogP 3.95, HBA 5, HBD 1, PSA 51.18, QED 0.83
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCC3CCCC3)c3ccccc32)CC1
InChIKey: HINWGODKQABLIJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.03, ALogP 5.12, HBA 5, HBD 1, PSA 51.18, QED 0.68
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccccc2F)CC1
InChIKey: AKQUFOFELDSFGJ-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.54, ALogP 5.17, HBA 3, HBD 1, PSA 49.57, QED 0.57
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccccc2Cl)CC1
InChIKey: NEKUKOQIJAPXFW-QFIPXVFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.99, ALogP 5.69, HBA 3, HBD 1, PSA 49.57, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccc(Cl)cc3Cl)c(O)nc2cc1Cl
InChIKey: WXSNDPZTZBSRBX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.59, ALogP 5.18, HBA 5, HBD 2, PSA 96.49, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3ccc(F)cc3F)c(O)nc2cc1Cl
InChIKey: WGYLUERNBCIDCK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.68, ALogP 4.15, HBA 5, HBD 2, PSA 96.49, QED 0.53
Compound (SMILES): N#Cc1cc2c(O)c(-c3cccc(-c4cccnc4)c3)c(O)nc2cc1Cl
InChIKey: PRHGFANESXCBRU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 373.8, ALogP 4.9, HBA 5, HBD 2, PSA 90.03, QED 0.52
Compound (SMILES): N#Cc1cc2c(Br)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: JPRRIBOYKASPBE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.61, ALogP 4.89, HBA 3, HBD 1, PSA 56.91, QED 0.67
Compound (SMILES): N#Cc1cc2c(Cl)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: ZGQFRCBFKHHJTG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 315.16, ALogP 4.79, HBA 3, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: GFKGHNYRKPBMSP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at ERalpha L384M/M421G/G521R mutant in HeLa cells assessed as activation of SEAP reporter gene
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.65, ALogP 6.32, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCN1C2NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VEIMVQZEDAZLJO-BVNFUTIRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 551.57, ALogP 6.96, HBA 6, HBD 1, PSA 57.81, QED 0.28
Compound (SMILES): CCOCC(NC(=O)CCN)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: PMZCSLGFOHFIAB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.48, ALogP 3.96, HBA 5, HBD 2, PSA 87.9, QED 0.45
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCc3ccccc3)C2)C1
InChIKey: RCKQSOSJWIPOPL-IHLOFXLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.68, ALogP 5.94, HBA 3, HBD 1, PSA 55.89, QED 0.34
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCOc3ccc(F)cc3)C2)C1
InChIKey: VNZIZMRVSZYHBQ-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 598.64, ALogP 5.52, HBA 4, HBD 1, PSA 65.12, QED 0.27
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCCCCCC(=O)Nc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: QEEDIXLXNLXRBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 875.18, ALogP 8.61, HBA 7, HBD 4, PSA 115.04, QED 0.04
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCC3CCCCC3)C2)C1
InChIKey: MBZSCCGQYDMCHV-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 556.67, ALogP 5.88, HBA 3, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c1N
InChIKey: WIMZAFPQYWAKGX-VBHAUSMQSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 >= 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 500.56, ALogP 2.19, HBA 8, HBD 4, PSA 145.85, QED 0.27
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: BUZVDOFBLMBRHC-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 553.71, ALogP 4.02, HBA 4, HBD 2, PSA 98.98, QED 0.39
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)CCc3ccccc3)c3ccccc32)CC1
InChIKey: QAFWRHMUHQYYGU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.01, ALogP 4.78, HBA 5, HBD 1, PSA 51.18, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)NN2c3ccc(Cl)cc3N=C(N3CCN(C)CC3)c3ccccc32)cc1Cl
InChIKey: RGHKLXUPKREMAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 538.48, ALogP 5.44, HBA 6, HBD 1, PSA 60.41, QED 0.47
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccccc2O)CC1
InChIKey: FQUGTDHPEJMNAN-NRFANRHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.54, ALogP 4.74, HBA 4, HBD 2, PSA 69.8, QED 0.62
Compound (SMILES): CN(C(=O)c1ccc(-c2cncnc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: NNJPSOJDLJHXGN-NSOVKSMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.66, ALogP 3.71, HBA 5, HBD 1, PSA 81.67, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
InChIKey: IPPFWRRJWLCWGK-CCEZHUSRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
InChIKey: OVFNJGSXFVWDJP-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 59960 nM (pChEMBL 4.21999979019165)
Descriptors: MW 293.3, ALogP 2.16, HBA 6, HBD 3, PSA 125.34, QED 0.59
Compound (SMILES): COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: PSDIXIAIHMIHBY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP 2.46, HBA 6, HBD 2, PSA 114.34, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3cc(Cl)cc(Cl)c3)c(O)nc2cc1Cl
InChIKey: XDIVANFVXPYFAH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 385.59, ALogP 5.18, HBA 5, HBD 2, PSA 96.49, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc2c(O)c(-c3cc(F)cc(F)c3)c(O)nc2cc1Cl
InChIKey: FGFSQNFBXATDLI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 352.68, ALogP 4.15, HBA 5, HBD 2, PSA 96.49, QED 0.53
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCN
InChIKey: UQONPJCGCFSSPL-QHCPKHFHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 448.65, ALogP 3, HBA 5, HBD 5, PSA 116.48, QED 0.21
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCN
InChIKey: BIIUVXXSWDUEEJ-DEOSSOPVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -100 mV by two electrode voltage clamp method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O
InChIKey: WZNQNUWHNJHSGU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 346.47, ALogP 5.48, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): O=C1CCC2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(O)cc1
InChIKey: PLRCLQGHUZGZQN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at ERalpha L384M/M421G/G521R mutant in HeLa cells assessed as activation of SEAP reporter gene
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.46, ALogP 5.16, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-SZDCHMHBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): NCCNC(COCc1ccccc1)c1cc(F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: OMCXUMCRYQFZNQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 573.54, ALogP 5.22, HBA 5, HBD 2, PSA 70.83, QED 0.31
Compound (SMILES): CC1CCC(N[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: ZMJZGADTCFELGA-LPCGZPDWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 556.67, ALogP 5.88, HBA 3, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cnc2cncnc21
InChIKey: KINPRKDRDWYPMY-IYUNARRTSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TPase in presence of 100 uM thymidine
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 494.55, ALogP 3.45, HBA 8, HBD 2, PSA 102.52, QED 0.33
Compound (SMILES): CN(Cc1c[nH]c(O)n1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
InChIKey: ZSLGEMKPRWABHK-FSSWDIPSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.48, ALogP 6.12, HBA 4, HBD 2, PSA 61.38, QED 0.37
Compound (SMILES): O=C1CC[C@@H](CN[C@H]2CC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)N1
InChIKey: XFSJGZVARSALDD-NNXSRULWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.48, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)/C=C/c3ccccc3)c3ccccc32)CC1
InChIKey: SRVIPQXGTQCEKQ-SDNWHVSQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 471.99, ALogP 4.86, HBA 5, HBD 1, PSA 51.18, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C3CCC3)c3ccccc32)CC1
InChIKey: FIQNQKQDCYXHAB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.95, ALogP 3.95, HBA 5, HBD 1, PSA 51.18, QED 0.79
Compound (SMILES): CN(C(=O)c1ccc(-c2cccnc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: BLKNLBRPWSMWSI-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 511.67, ALogP 4.31, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: AIRNGFONAMWZBC-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 = 66410 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.33, ALogP 2.46, HBA 6, HBD 2, PSA 114.34, QED 0.84
Compound (SMILES): COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IPDZIIYOQAEWIC-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 291.33, ALogP 2.76, HBA 5, HBD 1, PSA 94.11, QED 0.88