lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: YLOXHWSGECHWMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.47, ALogP 4.72, HBA 5, HBD 2, PSA 105.33, QED 0.31
Compound (SMILES): COCCCNC(=O)COc1ccc2c(c1)c(CCc1ccccc1)c(-c1ccc(F)cc1F)c(=O)n2C
InChIKey: KMDIEDRJRBECGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.58, ALogP 4.8, HBA 5, HBD 1, PSA 69.56, QED 0.29
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: CPBJIOBSLMOXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.84, ALogP 3.21, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CLYGEPUTTXMDBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.84, ALogP 3.21, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KKPUMEAADYXWBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.84, ALogP 3.21, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=S(=O)(Nc1cncc(-c2cnc3[nH]ccc3c2)c1)c1ccccc1
InChIKey: YXJNCMWPTDBNPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.4, ALogP 3.43, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)n2nnc3ccccc32)c1
InChIKey: FLQDVGKWMLKXAW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 283.29, ALogP 2.14, HBA 6, HBD 0, PSA 66.24, QED 0.74
Compound (SMILES): O=C(O)C1=Cc2cc(C(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: JDAUSBADDDDUKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.17, ALogP 3.5, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: JOBQMBHNCXPGBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)C2
InChIKey: MSIOQKMZAJMLPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.56, ALogP 6.62, HBA 5, HBD 1, PSA 53.94, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: YXVVHIDAHRRYEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.47, ALogP 5.49, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(C)(C)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: YXPGQFFHWAYXLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.55, ALogP 5.59, HBA 6, HBD 2, PSA 74.17, QED 0.49
Compound (SMILES): COC(=O)c1cnc(N2CCc3nc(N4CCOCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIKey: CRDVIZFTBBTUAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 562.98, ALogP 4.52, HBA 9, HBD 1, PSA 92.71, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: LBDSKHNXJVSKRI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.54, ALogP 5.1, HBA 5, HBD 0, PSA 43.06, QED 0.39
Compound (SMILES): O=c1cc(-c2cc3ccccc3s2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: ZONNCULPFMBFIR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.57, ALogP 5.16, HBA 6, HBD 0, PSA 43.06, QED 0.38
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: BZFUYHDDVGBTOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.55, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: PDLXDQOODGXTSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 428.58, ALogP 4.13, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: YXDBRGKGCIWLRP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 5.04, HBA 1, HBD 2, PSA 31.7, QED 0.44
Compound (SMILES): CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O.[Cl-]
InChIKey: WVPCEQDWJHUGPJ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 425.56, ALogP 5.59, HBA 3, HBD 3, PSA 55.17, QED 0.31
Compound (SMILES): CN1CCc2c(c3ccc(-n4ccc(-c5ccc(F)cc5)cc4=O)cc3n2C)C1
InChIKey: PLNWLTBZTOTUTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.46, ALogP 4.12, HBA 4, HBD 0, PSA 30.17, QED 0.52
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)cc31)CNCC2
InChIKey: IKONMEMVDHKKEA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.89, ALogP 4.3, HBA 4, HBD 1, PSA 38.96, QED 0.55
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3F)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: JXVQDWHASUVZIZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 476.94, ALogP 5.49, HBA 6, HBD 0, PSA 56.2, QED 0.34
Compound (SMILES): COc1cc(Cl)ccc1-c1cc2c(=O)n(-c3ccc4c(cnn4CCN4CCCC4)c3)ccc2o1
InChIKey: RUVBWCIMLGJSCP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 488.98, ALogP 5.36, HBA 7, HBD 0, PSA 65.43, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIKey: QFASDCSWFAYCSH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.55, ALogP 3.82, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): OC1CN(C2CCC3(CC2)OCCO3)CCc2cc(OCc3ccccc3)ccc21
InChIKey: GFHXCYICQJUPOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.53, ALogP 3.84, HBA 5, HBD 1, PSA 51.16, QED 0.83
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F
InChIKey: UMQOWWADXICFNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 389.78, ALogP 3.81, HBA 4, HBD 1, PSA 78.16, QED 0.87
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(F)(F)F
InChIKey: OYMRQWMCPFIIRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 409.77, ALogP 3.85, HBA 5, HBD 1, PSA 97.51, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NEXVKNHJGXACAF-UXHICEINSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.5, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccccc2F)cc1
InChIKey: SCDQHFURTSHURW-QUCCMNQESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.5, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIKey: RQYDCKPMFHDKKO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 505.49, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.39
Compound (SMILES): Cc1ccc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: SLXCPNCTOLCFLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 3.91, HBA 4, HBD 1, PSA 78.84, QED 0.58
Compound (SMILES): COc1ccc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: WTCBKOSJERATLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 467.52, ALogP 3.61, HBA 5, HBD 1, PSA 88.07, QED 0.54
Compound (SMILES): N#Cc1ccc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: ZSSWBBFNAXYHJC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 3.47, HBA 5, HBD 1, PSA 102.63, QED 0.57
Compound (SMILES): CC(C)(CNC(=O)n1cccc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: KSZRMQOUHDNLBY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.53, ALogP 3.87, HBA 5, HBD 1, PSA 83.77, QED 0.63
Compound (SMILES): CC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: QTMFRCRPLSELGE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.48, ALogP 2.94, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CC(C)(CNC(=O)c1cc2ccccc2o1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: PDKNEQOYWGQIFI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.57, ALogP 4.98, HBA 5, HBD 1, PSA 91.98, QED 0.4
Compound (SMILES): CC(C)(CNC(=O)c1cscn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DBNPCPDXYFIRGT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.57, ALogP 3.69, HBA 6, HBD 1, PSA 91.73, QED 0.59
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCNCC1.Cl
InChIKey: HJQBEBJKYGEVNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 302.2, ALogP 3.18, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccccc3)nc(N3CCOCC3)n2)c1
InChIKey: GJCLRVMQDLQZQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.41, ALogP 3.43, HBA 6, HBD 2, PSA 70.51, QED 0.75
Compound (SMILES): COc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cc1
InChIKey: BXAAXKGYDALFGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.43, ALogP 3.44, HBA 7, HBD 2, PSA 79.74, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccn2)c1N
InChIKey: JUEAPDGBQHJSBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.4, ALogP 2.65, HBA 8, HBD 3, PSA 140.96, QED 0.47
Compound (SMILES): CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3F)c2N)c1
InChIKey: AYTFFSQSGAUFDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.47, ALogP 3.62, HBA 7, HBD 3, PSA 119.86, QED 0.42
Compound (SMILES): Oc1c(Cc2ccccc2)ccc2c1[nH]c1ccc(Cl)c(Cl)c12
InChIKey: VJXGECHHOUASAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.23, ALogP 5.92, HBA 1, HBD 2, PSA 36.02, QED 0.47
Compound (SMILES): OC1(C(F)(F)F)CCCCc2c1[nH]c1c(Cl)cc(Cl)cc21
InChIKey: UYVPMSMQBOHCIJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.16, ALogP 4.95, HBA 1, HBD 2, PSA 36.02, QED 0.66
Compound (SMILES): OC1(C(F)(F)C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: QBSXZCAAQUKLIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.14, ALogP 5.2, HBA 1, HBD 2, PSA 36.02, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: OOLRDYUDZYBWFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.54, ALogP 4.6, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: KQSBDHSJXORWPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.91, ALogP 3.85, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JRKWHQVHPFPWID-PQVVKJAFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 517.59, ALogP 4.37, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SQAGKRMXWWHHJT-QUKDMSEQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 531.62, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(S(C)(=O)=O)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: PTDPPPFHKGSTHD-GOEBONIOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 507.61, ALogP 4.09, HBA 6, HBD 1, PSA 110.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n([C@@H](CF)c4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: TYICFEDVTALVHL-KUHUBIRLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 481.95, ALogP 5.29, HBA 4, HBD 1, PSA 76.37, QED 0.52
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(I)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: HZQNWPAIBIKJRV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 665.41, ALogP 8.9, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)C(N)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: LJTMXEFTZIGLGL-HCZOVWHVSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A ribonucleolytic activity of by Dixon plot analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 356.34, ALogP -2.59, HBA 8, HBD 5, PSA 176.74, QED 0.37
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)OC)sc3c2)nn1)C(F)(F)F
InChIKey: DYXRPCJFAUISEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.49, ALogP 5.15, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): O=c1[nH]ccc2nc(Nc3cccc(F)c3)c3ccc(F)cc3c12
InChIKey: VCIYSSWETBFVSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.3, ALogP 4.1, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=c1[nH]ccc2nc(Nc3c(F)cc(F)cc3Cl)c3ccc(F)cc3c12
InChIKey: GYPCUVVRSOIEEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.74, ALogP 4.89, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIKey: KRPKVOMRVTUCRW-CIAFOILYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.4, ALogP 2.87, HBA 6, HBD 2, PSA 97.83, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: LOSZQFIZOBGHFJ-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.34, ALogP 1.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIKey: KMGMAKBIUOPNMF-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.33, ALogP 1.97, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: MFKVVDPEUVEDLW-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.78, ALogP 2.48, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COCCCNC(=O)COc1ccc2[nH]c(=O)c(-c3ccc(F)cc3F)c(CCc3ccccc3)c2c1
InChIKey: KYJQFDVGXFGBEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 4.79, HBA 4, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): Cn1c(=O)c(S(C)(=O)=O)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: ITSVEPYKZBRQEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 573.5, ALogP 4.73, HBA 6, HBD 1, PSA 94.47, QED 0.31
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: PNMZFJOPBFIRGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.39, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: HVFOHTPPCKCGBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.29, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: LISIBTYUESGZGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.38, ALogP 2.83, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(=O)c1c[nH]c2ncc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: JOSKZPAMEAHKKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.44, ALogP 3.63, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: XGGVVWAAMVIBHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.51, ALogP 4.96, HBA 5, HBD 2, PSA 111.53, QED 0.39
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: PBGRARHEVYPEOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.19, ALogP 3.39, HBA 4, HBD 1, PSA 64.99, QED 0.84
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-NSHDSACASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc2c1
InChIKey: PHANPVGJVOXZGY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.43, ALogP 3.32, HBA 6, HBD 2, PSA 85.47, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: OQPNFPCQMIHCJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 3.3, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CCCN(c2ncccc2C(F)(F)F)C3)cc1
InChIKey: MDDVOITXGITVFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.5, ALogP 5.88, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HUWDXCSRDAPMOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.5, ALogP 5.54, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: RMKJRBWZKAQVNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.61, ALogP 5.46, HBA 7, HBD 2, PSA 77.41, QED 0.46
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: GXIILLSKJUTIOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.4, ALogP 4.58, HBA 4, HBD 1, PSA 61.46, QED 0.66
Compound (SMILES): O=C1OC2(CCN(c3nc4ccccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: KCXFGPNQDBKDQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.56, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): Cn1c(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc2ccccc21
InChIKey: GLGQNFSNYLNWLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.55, ALogP 4.44, HBA 6, HBD 0, PSA 47.99, QED 0.41
Compound (SMILES): Cn1ccc2cc(-c3ccn(-c4ccc5c(cnn5CCN5CCCC5)c4)c(=O)c3)ccc21
InChIKey: NYJHZFWHFQOAOD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.55, ALogP 4.44, HBA 6, HBD 0, PSA 47.99, QED 0.41
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: UDWKRMGZWDOVJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 398.51, ALogP 3.75, HBA 4, HBD 1, PSA 52.23, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: SITWRYHARVINLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.54, ALogP 3.76, HBA 5, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): C[n+]1c2ccccc2c(Nc2cccnc2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: VSYJZDNZPNIIPS-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 325.4, ALogP 4.44, HBA 2, HBD 2, PSA 44.59, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: JSRFCJVMOFJBAQ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 395.96, ALogP 5.1, HBA 2, HBD 2, PSA 34.94, QED 0.34
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CNCC2
InChIKey: VAOAZJQELKMACJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 423.44, ALogP 4.66, HBA 4, HBD 1, PSA 38.96, QED 0.51
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)cc1
InChIKey: JJKWGJGBEJMMMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 385.47, ALogP 3.65, HBA 5, HBD 1, PSA 48.19, QED 0.59
Compound (SMILES): O=c1c2cc(-c3ccccn3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: OAIIHIKDTQANME-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.49, ALogP 4.09, HBA 7, HBD 0, PSA 69.09, QED 0.42
Compound (SMILES): O=c1c2cc(-c3ncccn3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: GTBFTJCUVNQUSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 426.48, ALogP 3.49, HBA 8, HBD 0, PSA 81.98, QED 0.43
Compound (SMILES): OC1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UVDMQAIODUGIPH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 431.53, ALogP 4.27, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1
InChIKey: NTNDZKMDIGCVDQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.59, ALogP 4.46, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIKey: ZRLKRSYZYKQTQB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.88, ALogP 5.48, HBA 4, HBD 1, PSA 78.16, QED 0.55
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccncc3)cc2Cl)cc1)C(F)(F)F
InChIKey: HZEKGMMEFHASKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.86, ALogP 5, HBA 4, HBD 1, PSA 67.26, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1
InChIKey: MLSAGGODNSGYLO-MOPGFXCFSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.5, ALogP 2.47, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2F)cc1
InChIKey: HPWMKYFRFGYUQL-MSOLQXFVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.49, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): N#CCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: SJKSBHBQJMXORW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.39, ALogP 2.95, HBA 4, HBD 0, PSA 73.53, QED 0.81
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1F)c1ccc(F)cc1
InChIKey: BBAUCSHFDJAQLB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.49, ALogP 3.74, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): N#Cc1cccc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)c1
InChIKey: IJABJCNEXKQXRD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.51, ALogP 3.47, HBA 5, HBD 1, PSA 102.63, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(N(CCCNC(=O)c2ccc(F)cc2)C2=NS(=O)(=O)c3ccccc32)c1
InChIKey: SEYDVZJSZFMKQM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 480.5, ALogP 3.61, HBA 5, HBD 1, PSA 102.63, QED 0.54
Compound (SMILES): CC(C)(CNC(=O)CC(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MMCFFZBMJHBWGM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.48, ALogP 3.88, HBA 4, HBD 1, PSA 78.84, QED 0.65
Compound (SMILES): CNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: HSWJTAXQAMICQP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.49, ALogP 2.74, HBA 4, HBD 2, PSA 90.87, QED 0.78
Compound (SMILES): CC(C)(CNC(=O)c1cocn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DRXGOOIWTDGVHF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.5, ALogP 3.23, HBA 6, HBD 1, PSA 104.87, QED 0.61
Compound (SMILES): Cn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1
InChIKey: JPZVPWVQRYHHBM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 469.54, ALogP 2.97, HBA 6, HBD 1, PSA 96.66, QED 0.6