lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(/N=N/c2cc(/N=N/c3ccccc3)ccc2O)cc1
InChIKey: NKLDVTYKPPGNGG-BQASJOSNSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.38, ALogP 5.51, HBA 6, HBD 3, PSA 119.54, QED 0.32
Compound (SMILES): CC(C)CNC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1
InChIKey: TYZKGTMEWCRMDR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.02, ALogP 5.47, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccccc1
InChIKey: ISJDSDZIGNFKNR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426, ALogP 5.22, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12
InChIKey: SLPGSWIEEUBPDH-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.6, ALogP 4.93, HBA 4, HBD 0, PSA 37.71, QED 0.7
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12
InChIKey: SLPGSWIEEUBPDH-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.6, ALogP 4.93, HBA 4, HBD 0, PSA 37.71, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N(CCO)CCO
InChIKey: WOJIUTKWJQPBIU-SOFGYWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.02, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): C[C@H](CO)NC(=O)CCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: WYXWYRJQYHUVCP-RCQQVGEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)N1CCCCC1
InChIKey: ITECAINUXYCJRB-WYMLVPIESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C(N)=O)NC(=O)NC1=O)C2
InChIKey: NWWNIDJIHDZVFT-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 418.41, ALogP 0.38, HBA 5, HBD 3, PSA 130.83, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: XMKMZXIRNBFMBB-RUZDIDTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.47, ALogP 1.17, HBA 5, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ABOQVROUVXWAOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.33, ALogP 3.73, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc2ccccc2c1
InChIKey: CDKKUYMXRKJKHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ccccc12
InChIKey: DYRVYVWQRUSNMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: OQRCVAIICKEXKN-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 450.64, ALogP 4.52, HBA 4, HBD 1, PSA 67.87, QED 0.27
Compound (SMILES): CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: XCEVQZPHAUCDES-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.75, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.16
Compound (SMILES): CNCCNc1ncc(C(N)=O)c2sc(-c3ccc(Cl)cc3)cc12
InChIKey: MMLJHVULFWLYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.87, ALogP 3.35, HBA 5, HBD 3, PSA 80.04, QED 0.59
Compound (SMILES): NC(=O)c1cnc(NCC2CCCCN2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: HNDIPDMUONQEIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.94, ALogP 4.27, HBA 5, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIKey: WVGYTBUQEBIZLW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.46, ALogP 4.12, HBA 6, HBD 3, PSA 89.27, QED 0.56
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ncccn3)sc12
InChIKey: GFJSJSNXQIRIIS-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.44, ALogP 2.02, HBA 7, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): N=C(N)c1ccc(/N=N/c2cc(/C=C/c3ccccc3)ccc2O)cc1
InChIKey: HKRFQXBNVMEPED-ZLQQAHHZSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.4, ALogP 5.26, HBA 4, HBD 3, PSA 94.82, QED 0.26
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)cc1
InChIKey: XLJUNSXIULBDTE-ZQHSETAFSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.45, ALogP 5.5, HBA 5, HBD 4, PSA 123.92, QED 0.2
Compound (SMILES): Cc1cccc(C(C)(C)C(=O)Nc2ccc(N3CCC(NCC4CC4)CC3)c(Cl)c2)c1
InChIKey: KJQFZAPPDIUPSB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.03, ALogP 5.53, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: IXIYFAWMJZJKNH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494, ALogP 6.24, HBA 3, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12
InChIKey: LBRLKEYZOKDWQC-DHIUTWEWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 451.66, ALogP 5.57, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@@H]3CC(C)C)cn(CC3CCCCC3)c12
InChIKey: LBRLKEYZOKDWQC-GOTSBHOMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.66, ALogP 5.57, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NCCO
InChIKey: VYXVAROCVRXSDX-PKNBQFBNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)NC1CC1
InChIKey: CBSOUBVQPWYNEC-UKTHLTGXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: IAOYCNAAGNIURB-ACCUITESSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.27, HBA 4, HBD 1, PSA 72.47, QED 0.55
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: CIMXKGKYBNXAKQ-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 432.44, ALogP 0.31, HBA 5, HBD 3, PSA 130.83, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=O)cc3)NC(=O)NC1=O)C2
InChIKey: WJCXDUFRUQUBIL-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccccc1-c1c[nH]nn1
InChIKey: TZLRZKYNFSRYDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.38, ALogP 2.5, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIKey: JDCPDRSOEKCKGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2ncccc12
InChIKey: MWQGXLPPKAMINM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.[I-]
InChIKey: DJLBOEGGWJWDNW-UHFFFAOYSA-N
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 562.86, ALogP 7.64, HBA 4, HBD 1, PSA 67.87, QED 0.09
Compound (SMILES): NC(=O)c1cnc(NC[C@@H]2CCCN2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: DCMSFYRENMMFPF-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): NC(=O)c1cnc(NC[C@@H]2CSCN2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: BEJUHBMWHUKJJF-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.95, ALogP 3.79, HBA 6, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)c(Cl)c3)sc12
InChIKey: VROQKFSIHOTUBP-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.9, ALogP 4.02, HBA 5, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cc4ccccc4o3)sc12
InChIKey: DREZEZQKUBBCST-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.48, ALogP 3.97, HBA 6, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): Fc1ccccc1C1CC(c2ccc3ccccc3c2)=Nc2ccccc2S1
InChIKey: WXTPJZLDXSZFPY-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.49, ALogP 7.34, HBA 2, HBD 0, PSA 12.36, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccccn1
InChIKey: GBOXXGBLGPRTSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.99, ALogP 4.62, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
InChIKey: BXQUPBXNBPJMNC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.98, ALogP 5.03, HBA 5, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): O=C(O)c1c(CCS)c2ccccc2n1Cc1ccccc1
InChIKey: XMNITKQKJMIMLX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 311.41, ALogP 3.86, HBA 3, HBD 2, PSA 42.23, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1Cn1c(C(=O)O)c(CCS)c2ccccc21
InChIKey: NZCQAIHWIMBPHI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.42, ALogP 3.56, HBA 4, HBD 3, PSA 79.53, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIKey: XLXNCWBUUZLIGM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.42, ALogP 3.56, HBA 4, HBD 3, PSA 79.53, QED 0.59
Compound (SMILES): Cl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIKey: FHQDNNKAKNUEFF-VEIFNGETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.45, ALogP 1.39, HBA 6, HBD 2, PSA 89.05, QED 0.73
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIKey: PQSFECQCSDAGKV-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.49, ALogP 1.28, HBA 8, HBD 1, PSA 101.98, QED 0.71
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCC[C@@]4(C)C3)cn(CC3CCCCC3)c12.Cl
InChIKey: YENIFZDSHFOQSG-UQIIZPHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12.Cl
InChIKey: GOMIDTFVHGKBCD-CDAQVASYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.64, ALogP 4.84, HBA 5, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): C[C@@H](CO)NC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: MQJXJQTUPITOHG-PABFRNLHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)CCC(=O)NCCO
InChIKey: FFHBJVYAXROHEA-DHZHZOJOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCC(=O)NCCO)CCc1ccc(-c2ccccc2)cc1
InChIKey: YJIRWQOGDZGCGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C)N)cc3)NC(=O)NC1=O)C2
InChIKey: JLSSUXZVBDSGFX-LFVRLGFBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 418.45, ALogP 1.3, HBA 5, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]ccc4c3)NC(=O)NC1=O)C2
InChIKey: JVSTYSFDPAVLLJ-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 414.42, ALogP 1.76, HBA 4, HBD 3, PSA 103.53, QED 0.45
Compound (SMILES): CC(C)OC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: IKURLBUMVCRMBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COCCNC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: MSKPVRYQLLTJOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.4, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCN(C)C(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: XHDHYCWIABWXSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.43, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIKey: WRZGPSMITAFDCB-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.64, ALogP 4.51, HBA 3, HBD 1, PSA 55.56, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIKey: OEVYCOPLUKPRBS-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.74, ALogP 6.07, HBA 3, HBD 1, PSA 55.56, QED 0.15
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@@H](N)C2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: GPRRTYRVLCGHPP-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 386.91, ALogP 3.64, HBA 5, HBD 2, PSA 85.24, QED 0.72
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: QTBPGDBHORPJSA-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(C#Cc3cccnc3)sc12
InChIKey: BAVMROPUIMWJCX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.47, ALogP 2.35, HBA 6, HBD 3, PSA 92.93, QED 0.61
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cnc4ccccc4c3)sc12
InChIKey: YZRGBLHMCIVFAS-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.51, ALogP 3.77, HBA 6, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): COc1ccc(/C(Cl)=C(/C=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: JKJHXSSWNTZDGL-XMHGGMMESA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.83, ALogP 4.04, HBA 6, HBD 0, PSA 63.22, QED 0.38
Compound (SMILES): CC(/C=C/C(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=C\c1ccccc1
InChIKey: FGKMUICUBCAKMJ-RFBAJPLNSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.63, ALogP 7.81, HBA 5, HBD 0, PSA 47.78, QED 0.13
Compound (SMILES): Cc1ccnc(C(C)(C)C(=O)Nc2ccc(N3CCC(NCC4CC4)CC3)c(Cl)c2)n1
InChIKey: RXLIQBIKVPZJRV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.01, ALogP 4.32, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCC(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1
InChIKey: XOYLQZAIBBYCBZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.98, ALogP 4.23, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc1
InChIKey: DHGLLNLERWLFEA-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.42, ALogP 3.56, HBA 4, HBD 3, PSA 79.53, QED 0.59
Compound (SMILES): O=C(O)c1ccc(Br)c(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1
InChIKey: XARQBKGNAFMNRA-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.31, ALogP 4.32, HBA 4, HBD 3, PSA 79.53, QED 0.51
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.92, ALogP 2.2, HBA 7, HBD 1, PSA 78.19, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: IZHYDDUYSBYFJI-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.5, ALogP 1.85, HBA 7, HBD 1, PSA 78.19, QED 0.71
Compound (SMILES): CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: LRWMOBOBKJNRQR-BTJKTKAUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.54, ALogP 4.01, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): O=C(CCC(=O)N1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: SPCBEGLMPRQYBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4cc[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: QBBIIQFBUDNRQD-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 414.42, ALogP 1.76, HBA 4, HBD 3, PSA 103.53, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4cnn(C)c4c3)NC(=O)NC1=O)C2
InChIKey: XMCBWYSBKLBUDX-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 429.44, ALogP 1.17, HBA 6, HBD 2, PSA 105.56, QED 0.48
Compound (SMILES): COC(=O)c1nnsc1NC(=O)Cc1cccc2ccccc12
InChIKey: HIDKGTZCIARNAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): COC(=O)c1nonc1NC(=O)Cc1cccc2ccccc12
InChIKey: YBTBQESAUIACKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.3, ALogP 2.19, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nsc1NC(=O)Cc1cccc2ccccc12
InChIKey: NNEIYGAXNREVRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 3.96, HBA 5, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIKey: HFAQTAWVKQWZOZ-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.85, ALogP 7.63, HBA 3, HBD 1, PSA 55.56, QED 0.09
Compound (SMILES): CCCCCCCCCCC(N)C(=O)N(O)CC[N+](C)(C)C.Cl.[Cl-]
InChIKey: OYHOSKRXRHSTGO-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Uncompetitive inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C by Dixon plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.51, ALogP 2.77, HBA 3, HBD 2, PSA 66.56, QED 0.24
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@H]2N)c2cc(-c3ccc(Cl)cc3)sc12
InChIKey: KYPDWYANHSPXEK-HZPDHXFCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 27143 nM (pChEMBL 4.570000171661377)
Descriptors: MW 400.94, ALogP 4.4, HBA 5, HBD 3, PSA 94.03, QED 0.6
Compound (SMILES): COc1ccc(F)cc1-c1cc2c(N[C@H]3CCCNC3)ncc(C(N)=O)c2s1
InChIKey: UGAFJGKBZNZCLD-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.48, ALogP 3.37, HBA 6, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1
InChIKey: BVDWZUJVQLRUTH-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.49, ALogP 2.33, HBA 6, HBD 4, PSA 123.13, QED 0.53
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc4ncccc4c3)sc12
InChIKey: ROXRWZCUYKTXHP-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.51, ALogP 3.77, HBA 6, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccccc1
InChIKey: DDJHJUVZEFZWQV-ISLYRVAYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.56, ALogP 6.87, HBA 5, HBD 0, PSA 47.78, QED 0.21
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCNC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: DFVGQYLEUTYQBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.97, ALogP 5.86, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIKey: ACGCDAQKSJBTTB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human NPY Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.07, ALogP 6.98, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)cc(C(=O)O)c1
InChIKey: MRFLHEVHDOLRSP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.52, ALogP 4.86, HBA 4, HBD 3, PSA 79.53, QED 0.51
Compound (SMILES): O=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br
InChIKey: JDWRQWKJBKHJDR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.31, ALogP 4.32, HBA 4, HBD 3, PSA 79.53, QED 0.51
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIKey: JLKSCYCLWCURKZ-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.51, ALogP 1.9, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: FRTRJCUGYXZWQF-GJFSDDNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.99, ALogP 1.75, HBA 8, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): Cl.O=C(c1cn2c3c(cccc13)OC[C@@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIKey: YIPMASQTIFKNNK-MGBOEYOKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]cnc4c3)NC(=O)NC1=O)C2
InChIKey: RYWQUAWGPJFTEM-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 415.41, ALogP 1.16, HBA 5, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: HIGAESVQLVHANA-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 431.41, ALogP 0.45, HBA 5, HBD 4, PSA 136.39, QED 0.35
Compound (SMILES): COC(=O)c1scnc1NC(=O)Cc1cccc2ccccc12
InChIKey: GFVLBTJETWUORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): COC(=O)c1cccnc1NC(=O)Cc1cccc2ccccc12
InChIKey: AXEYMKDXMBOZEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cc1ccncc1NC(=O)Cc1cccc2ccccc12
InChIKey: HBFMJQQWIKOCML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCC(N)C(=O)N(O)CC[N+](C)(C)C.Cl.[Cl-]
InChIKey: QMRQTKMGNUDUOU-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.62, ALogP 4.33, HBA 3, HBD 2, PSA 66.56, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)C(=O)N(O)CC[N+](C)(C)C.Cl.[Cl-]
InChIKey: DUKINCZHPSZMCN-UHFFFAOYSA-M
Target: Phospholipase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P09598
Assay: Inhibition of Bacillus cereus phosphatidylcholine preferred phospholipase C after 100 seconds
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.73, ALogP 5.89, HBA 3, HBD 2, PSA 66.56, QED 0.1
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cc(F)cc(F)c3)sc12
InChIKey: KDGJORYXNWWEGU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.44, ALogP 3.5, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(Cl)c3)sc12
InChIKey: UHEAVPOZBFAIJE-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.91, ALogP 3.88, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): Cn1ccc2cc(-c3cc4c(N[C@H]5CCCNC5)ncc(C(N)=O)c4s3)ccc21
InChIKey: CSOUHKGJOCAQOJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.53, ALogP 3.72, HBA 6, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccc(N4CCCC4)c3)sc12
InChIKey: ZRVKOAAEEMJUNW-INIZCTEOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.57, ALogP 3.83, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(Br)sc12
InChIKey: QBQVOHINGWVRAQ-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 355.26, ALogP 2.32, HBA 5, HBD 3, PSA 80.04, QED 0.79
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2ccsc12
InChIKey: WCTOFJSZDHRZMO-QMMMGPOBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 276.37, ALogP 1.56, HBA 5, HBD 3, PSA 80.04, QED 0.79
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: RXPAEOOCZFXOHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): Cc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIKey: ZNURMGKAMGVZCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): Cc1ccc2c(-c3cc4ccccc4[nH]3)n[nH]c2c1
InChIKey: FEVPOAFGBBMYOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST- tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): Oc1ccc(-n2cc(-c3cccnc3)nn2)cc1
InChIKey: YGNSZPMASIQLDX-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as substrate preincubated for 30 mins followed by substrate addition
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 238.25, ALogP 2.03, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: OZXBEIHRSWLQHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1ccc(Cl)c(Cl)c21
InChIKey: BFVQEOVSAUKIEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)CCc2c1[nH]c1c(Cl)cc(Cl)cc21
InChIKey: KKCKHZUAVYBTFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.1, ALogP 4.17, HBA 1, HBD 2, PSA 36.02, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1OCc1ccccc1
InChIKey: NZWUPRQCRRUYHZ-YSGRNVAOSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.66, ALogP 5.55, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(C(Br)P(=O)(O)O)cc1)C(=O)O
InChIKey: BIIORFATBBJOTO-IENPIDJESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45-cytoplasmic domain at 150 uM after 10 mins by Kitz-Wilson analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.09, ALogP 1.21, HBA 3, HBD 4, PSA 120.85, QED 0.47
Compound (SMILES): Oc1cc(O)cc(-c2c(O)cc(O)cc2O)c1
InChIKey: KICYRZIVKKYRFS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.21, ALogP 1.88, HBA 5, HBD 5, PSA 101.15, QED 0.52
Compound (SMILES): Cc1cc2c(ccc3c2ccc[n+]3C)[nH]1
InChIKey: SAKUMUAGJZFIGP-UHFFFAOYSA-O
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 197.26, ALogP 2.45, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): COC1(Cc2ccccc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: XMUXSYFVLMWJFR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 731.94, ALogP 6.47, HBA 10, HBD 2, PSA 134.12, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(=Cc4ccc(F)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XRDADZJPQLAHCT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 717.89, ALogP 7.06, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: GVUHBRBKGLCYFC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 702.9, ALogP 5.56, HBA 10, HBD 2, PSA 128.13, QED 0.09
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 579.43 nM (pChEMBL 6.239999771118164)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 749.89 nM (pChEMBL 6.119999885559082)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DCSVWHMROUAKRB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL
Measurement: EC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07