lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: UBMLADYSQNDCAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 574.31, ALogP 6.31, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): O=C(NC1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: QIYGRZKUFBYLJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 588.34, ALogP 6.7, HBA 6, HBD 1, PSA 77.63, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: UFRWAMGBRNVWAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 665.21, ALogP 7.79, HBA 6, HBD 1, PSA 77.63, QED 0.19
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: ZZRWRWUYMKSUNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 608.33, ALogP 6.67, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: CTOKKKZGWMAVHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 642.77, ALogP 7.32, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccc(C(=O)O)cc1
InChIKey: NCZOFBMVXKYXKV-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 4000000 nM (pChEMBL 2.4000000953674316)
Descriptors: MW 326.31, ALogP 3.29, HBA 5, HBD 4, PSA 115.67, QED 0.58
Compound (SMILES): Fc1cccc(Oc2ncccc2C2CCNCC2)c1F
InChIKey: YTQLIVFAWSALJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: QNOVJSGRCXZVAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1
InChIKey: AMNKPXBJLVWEJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: GKIYCLAZFANGKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Fc1ccc(Cl)c(Oc2ncccc2C2CCNCC2)c1
InChIKey: HMSJPIAQQVBQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: ATVZOYVGUWYSKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC3CCCCN3)c2c1
InChIKey: ZWQRFANUAIWKQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 253.35, ALogP 3.11, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): CC(C)(C)OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: AJCWYOXWXOQSGV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 349.39, ALogP 4.12, HBA 5, HBD 1, PSA 88.15, QED 0.77
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC(C(F)(F)F)C(F)(F)F)cc3)nc2c1
InChIKey: BKLHXDKHFIOMIP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 443.3, ALogP 4.81, HBA 5, HBD 1, PSA 88.15, QED 0.57
Compound (SMILES): CC(C)(OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)C(F)(F)F
InChIKey: WVZHWMOUWVTHJS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.36, ALogP 4.66, HBA 5, HBD 1, PSA 88.15, QED 0.67
Compound (SMILES): N#Cc1ccc2oc(-c3ccc(NC(=O)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)nc2c1
InChIKey: CJHXVONTSKWHLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.3, ALogP 5.75, HBA 5, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): c1ccc(OCCNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: KQBFEVPGKSLSKP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 330.39, ALogP 4.99, HBA 4, HBD 1, PSA 47.29, QED 0.51
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by tome resolved fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): NC(=O)NC1=C(C(N)=O)C=C(c2ccc(F)cc2)C1
InChIKey: MVARETLRCOTEDU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by tome resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.26, ALogP 1.02, HBA 2, HBD 3, PSA 98.21, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cn3c2CCC3)cc1
InChIKey: FPSUVIUWANQXKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.47, ALogP 4.48, HBA 3, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): O=C(NCC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: MKIYIFMPJMTKSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 588.34, ALogP 6.56, HBA 6, HBD 1, PSA 77.63, QED 0.27
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: XEIHMXADOVQJHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.23, ALogP 6.07, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: UHTVEANXRBERDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 614.25, ALogP 6.46, HBA 6, HBD 1, PSA 77.63, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: WUTYNYLPRQBLRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 548.27, ALogP 5.78, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: KSRUVYKNXRZUCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 575.9, ALogP 6.14, HBA 6, HBD 1, PSA 77.63, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: PZYIAIVLQMGYOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.77, ALogP 6.6, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: QYYFMQJVAPUDKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 630.76, ALogP 7.14, HBA 6, HBD 1, PSA 77.63, QED 0.21
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: YCENLXBLWYCPOO-VGOFMYFVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.27, ALogP 0.4, HBA 9, HBD 3, PSA 155.77, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Fc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: RNYJGXWCOXRLAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: MNKYSXOLQYNYNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1N1CCNCC1
InChIKey: LVSZWRFDLAUNPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 289.77, ALogP 2.94, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1
InChIKey: SHDFZRRKZIILLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by filtration techniques
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 307.76, ALogP 3.08, HBA 4, HBD 1, PSA 37.39, QED 0.95
Compound (SMILES): CN(C)C(=O)C(=O)c1c[nH]c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIKey: PNFZLLPFTLFKKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha after 60 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.94, ALogP 4.33, HBA 3, HBD 1, PSA 73.48, QED 0.45
Compound (SMILES): CN1CCCCC1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: PXHUSLYPCSVYGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.38, ALogP 3.46, HBA 2, HBD 1, PSA 42.82, QED 0.93
Compound (SMILES): CCN1CCCCC1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: MISZWHWZAMJUTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC3CCCCN3CCC(F)(F)F)c2c1
InChIKey: XISGEAWOWDKFGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.4, ALogP 4.78, HBA 2, HBD 1, PSA 42.82, QED 0.84
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC3CCCCN3Cc3ccccc3)c2c1
InChIKey: DSUAMYJDMBGODS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.47, ALogP 5.03, HBA 2, HBD 1, PSA 42.82, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC3CCCCN3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: AIFUFFXTSMKGKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.47, ALogP 7.06, HBA 2, HBD 1, PSA 42.82, QED 0.4
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIKey: LFVFDEMVFVGCTK-MRVPVSSYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.81, ALogP 4.13, HBA 6, HBD 2, PSA 104.38, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(C)O)c(F)c2)no1
InChIKey: WKXLUCPCJXJXAJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.78, ALogP 3.57, HBA 6, HBD 2, PSA 104.38, QED 0.5
Compound (SMILES): Cc1nc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIKey: WDZNDOBQLLBTGU-MRVPVSSYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 440.26, ALogP 4.64, HBA 6, HBD 2, PSA 104.38, QED 0.45
Compound (SMILES): Cc1nc(-c2c(F)cccc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIKey: XHEYWMUWFZPSKT-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.36, ALogP 3.48, HBA 6, HBD 2, PSA 104.38, QED 0.52
Compound (SMILES): CC(C)OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1
InChIKey: RJXVBNHKGKWLNN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.38, ALogP 4.2, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: QJLORVSDABTRCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.53, ALogP 7.21, HBA 3, HBD 1, PSA 47.56, QED 0.37
Compound (SMILES): CCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: IDOBASBUNMSFTC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.33, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: SHLSOZYYUDUBRA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.41, ALogP 5.79, HBA 3, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PLBOKJRBRKELFC-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): C=C(C)COc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WXASTKWPMXGNLN-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(O)Cc1ccccc1-c1ccn(C(F)F)c(=O)c1
InChIKey: XKRBPLZNUMPEOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.24, ALogP 2.54, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: QHSGMAHLSCLYRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 562.3, ALogP 6.17, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)C(C)(C)C
InChIKey: CYEFNEWYJIZYRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 576.33, ALogP 6.41, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCCCC1
InChIKey: KTVURJRULBQROW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 525.84, ALogP 5.22, HBA 6, HBD 0, PSA 68.84, QED 0.36
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: KGCYAZRICLCFSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.87, ALogP 5.66, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): O=C(NC1CC1c1ccccc1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: LLOKCPYKPGYLJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.88, ALogP 5.88, HBA 6, HBD 1, PSA 77.63, QED 0.26
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: LLNDRRLKXBGLNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 608.33, ALogP 6.67, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): O=C(NCc1ccccn1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: KQDONVNYBFFBIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 548.83, ALogP 4.92, HBA 7, HBD 1, PSA 90.52, QED 0.31
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: OEOHSCLSWPDYNN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.35, ALogP 3.66, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1O
InChIKey: QXZNFXSPMLZFMU-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 642000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 344.35, ALogP 3.37, HBA 7, HBD 5, PSA 122.91, QED 0.49
Compound (SMILES): O=C(O)c1cc(Nc2nc(-c3ccc(O)cc3O)cs2)ccc1O
InChIKey: MPAYVGVGFSEMRH-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 423000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 344.35, ALogP 3.37, HBA 7, HBD 5, PSA 122.91, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4O)cs3)cc2)no1
InChIKey: NHJVATOVVVMYIX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 444.49, ALogP 4.06, HBA 9, HBD 4, PSA 137.58, QED 0.35
Compound (SMILES): COc1cc2[nH]cc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: JQFIEFLOCHABIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.53, ALogP 3.68, HBA 4, HBD 1, PSA 82.71, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C(=O)N(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: SHQCBIKUCPXMJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha after 60 mins
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 426.49, ALogP 3.2, HBA 4, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): CN(C)C(=O)C(=O)c1ccc2c(c1)C=C(C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(F)(F)F)O2
InChIKey: SDZWSQGNGIUULT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 4.28, HBA 4, HBD 0, PSA 66.92, QED 0.34
Compound (SMILES): CN(C)C(=O)C(=O)c1nn(C)c2cc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIKey: GABSKDICOCQBIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha after 60 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.96, ALogP 3.73, HBA 5, HBD 0, PSA 75.51, QED 0.41
Compound (SMILES): CC1(CCc2c[nH]c3ccc(C#N)cc23)CCCCN1
InChIKey: OBMOTPFDNSXJJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 267.38, ALogP 3.5, HBA 2, HBD 2, PSA 51.61, QED 0.89
Compound (SMILES): CN1CCCCC1(C)CCc1c[nH]c2ccc(C#N)cc12
InChIKey: ODTMVRFUHYNXGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 1, PSA 42.82, QED 0.93
Compound (SMILES): N#Cc1ccc2[nH]cc(CC[C@H]3C[C@@H](Cc4ccccc4)CCN3)c2c1
InChIKey: BJYLXGBPBSZNKG-NQIIRXRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.47, ALogP 4.58, HBA 2, HBD 2, PSA 51.61, QED 0.71
Compound (SMILES): CN1CC[C@H](Cc2ccccc2)C[C@@H]1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: GTDYZBITFFAPGO-KNQAVFIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 357.5, ALogP 4.93, HBA 2, HBD 1, PSA 42.82, QED 0.7
Compound (SMILES): CN1CCOCC1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: VKYCMXJDUKFFRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 269.35, ALogP 2.3, HBA 3, HBD 1, PSA 52.05, QED 0.93
Compound (SMILES): N#Cc1ccc2[nH]cc(CCC3CCCN3)c2c1
InChIKey: FJVSFQXAHAIMBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 239.32, ALogP 2.72, HBA 2, HBD 2, PSA 51.61, QED 0.86
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(C)c2)no1
InChIKey: VFLDGGJDJRVSKG-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 419.84, ALogP 4.3, HBA 6, HBD 2, PSA 104.38, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc(CNC(=O)N(C)O)c(F)c2)no1
InChIKey: HPKLHKDVODDHRV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.79, ALogP 4.17, HBA 5, HBD 2, PSA 91.49, QED 0.5
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc(CNC(=O)N(C)O)cc2)no1
InChIKey: LXRYLCMDONTDPK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 390.8, ALogP 4.04, HBA 5, HBD 2, PSA 91.49, QED 0.52
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)NO)c(F)c2)n1
InChIKey: BZNHUFACHKTUTC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.76, ALogP 2.06, HBA 7, HBD 3, PSA 117.85, QED 0.46
Compound (SMILES): CN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ROSKUTAZMURVPJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.78, ALogP 2.4, HBA 7, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: PHBVHSXINCCZDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.44, ALogP 6.18, HBA 3, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(CC)NC(=O)Oc2ccccc2F)cc1
InChIKey: GDLJXVIFSNBWKP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 345.41, ALogP 5.24, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: PDDXKUNCGFODGC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.52, ALogP 7.35, HBA 3, HBD 1, PSA 47.56, QED 0.36
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2F)cc1
InChIKey: WEDCHEHVZVVAIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.55, ALogP 7.74, HBA 3, HBD 1, PSA 47.56, QED 0.32
Compound (SMILES): CCCCOc1ccc(C(CC)NC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: LJEBCLFPFYATEC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.42, ALogP 6.12, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCC=C(C)C)c1-3
InChIKey: MEYFDHQWLFGNTM-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 347.5, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WWLWGSVJCNEFEH-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.45, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=C(C)Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: UTKIHSDWABXFSV-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OC(C)(C)C2
InChIKey: CGBZFQGLUFWQAF-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1c(CC=C(C)C)ccc(O)c1-3
InChIKey: COGVBWFCKLEJAD-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 5.43, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CN(C)CCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIKey: RGEFBJWJFSBLES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 548.02, ALogP 4.15, HBA 7, HBD 3, PSA 118.17, QED 0.3
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCOCC4)ncc3Cl)cc1-2
InChIKey: JBRVLDMJBIQTFC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 573.01, ALogP 3.6, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCOCC4)ncc3Cl)cc1-2
InChIKey: DTWYFFWJAKQNDI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.99, ALogP 4.01, HBA 7, HBD 2, PSA 115.37, QED 0.39
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1
InChIKey: TZBDHYWZRVNCMC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 37820 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.52, ALogP 5.55, HBA 2, HBD 2, PSA 35.5, QED 0.56
Compound (SMILES): Oc1ccc(CN(Cc2cccc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIKey: UWNCZMKPXVIIEH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.92, ALogP 5.15, HBA 3, HBD 3, PSA 55.73, QED 0.52
Compound (SMILES): Oc1ccc(CN(Cc2cccc(Br)c2O)C(=S)Nc2ccccc2)cc1
InChIKey: SOXYLYNQTNNXEV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.37, ALogP 5.26, HBA 3, HBD 3, PSA 55.73, QED 0.47
Compound (SMILES): Cc1cccc(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1O
InChIKey: LCGCEYCAQPJEBN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.5, ALogP 4.81, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): Oc1ccc(CN(Cc2cc(Cl)cc(Cl)c2O)C(=S)Nc2ccccc2)cc1
InChIKey: APBCLSCKMPCKMF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 433.36, ALogP 5.8, HBA 3, HBD 3, PSA 55.73, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1cc2ccccc2oc1=O
InChIKey: LPBMPRKJYKSRLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.25, ALogP 3.02, HBA 3, HBD 0, PSA 47.28, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(C)(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: JKDDYURFOLUIJB-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.62, ALogP 3.44, HBA 6, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: MLOSYDVMRNVHCU-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 588.65, ALogP 3.67, HBA 6, HBD 1, PSA 117.69, QED 0.45
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: NXCMKECHBLCASW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 632.66, ALogP 3.37, HBA 7, HBD 2, PSA 154.99, QED 0.38
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)C=C(N(C)c1ccccc1)C2=O
InChIKey: WKBXNLQHNJOWNC-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of daunorubicin from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.37, ALogP 1.71, HBA 6, HBD 2, PSA 104.39, QED 0.85
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)c1c(OC)c(Cl)c(Cl)c(OC)c1C2=O
InChIKey: JPZQPQKEEWNUEC-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.23, ALogP 2.41, HBA 7, HBD 2, PSA 119.61, QED 0.64
Compound (SMILES): COC(=O)NCCc1n[nH]c2c1C(=O)c1c(O)cccc1C2=O
InChIKey: WFGMSKGMJCJZPQ-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.29, ALogP 0.79, HBA 6, HBD 3, PSA 121.38, QED 0.66
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1
InChIKey: OKDJMNVZSRNBCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 525.59, ALogP 3.28, HBA 7, HBD 2, PSA 109.38, QED 0.41
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2
InChIKey: DGUPIDITUYGTSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 512.55, ALogP 3.36, HBA 7, HBD 2, PSA 115.37, QED 0.42
Compound (SMILES): Oc1ccc(CN(Cc2cc(Br)cc(Br)c2O)C(=S)Nc2ccccc2)cc1
InChIKey: ZJEZFXHLOYIZAT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 522.26, ALogP 6.02, HBA 3, HBD 3, PSA 55.73, QED 0.36
Compound (SMILES): Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1
InChIKey: ATUGWBRHDFGSKE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 392.52, ALogP 5.11, HBA 3, HBD 3, PSA 55.73, QED 0.53
Compound (SMILES): CCCCN(Cc1cccc(Cl)c1O)C(=S)Nc1ccccc1
InChIKey: HBCSFXYVXXYAFA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 32540 nM (pChEMBL 4.489999771118164)
Descriptors: MW 348.9, ALogP 5.04, HBA 2, HBD 2, PSA 35.5, QED 0.72
Compound (SMILES): CCCCN(Cc1cccc(Br)c1O)C(=S)Nc1ccccc1
InChIKey: CTCXKWWYXMCWMT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 39510 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.35, ALogP 5.15, HBA 2, HBD 2, PSA 35.5, QED 0.67
Compound (SMILES): CCCCN(Cc1cccc(C)c1O)C(=S)Nc1ccccc1
InChIKey: MSQALUIPMRXAFL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.48, ALogP 4.7, HBA 2, HBD 2, PSA 35.5, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIKey: FCMPZNLRTQBTNK-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 632.66, ALogP 3.37, HBA 7, HBD 2, PSA 154.99, QED 0.38
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1
InChIKey: XFXVQPUPMFDVMJ-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 613.66, ALogP 3.54, HBA 7, HBD 1, PSA 141.48, QED 0.43