lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: USVIKTIMKMDVLW-OTJWULCMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 653.89, ALogP 3.15, HBA 7, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: RLMHSDDQSKRMLW-WQOITCGXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 679.88, ALogP 2.69, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: QYKYACJJBYHVHC-WQOITCGXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 681.9, ALogP 2.94, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: CLBLFWQOCBECKU-WQOITCGXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 695.93, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: JCZKMPMKIVSXIL-RXUNNURXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 695.93, ALogP 3.32, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: VVWOVDDGJRFUQP-RXUNNURXSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 709.95, ALogP 3.71, HBA 7, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: MNSYLBXUOBLFIQ-WABYMJCHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 693.91, ALogP 3.08, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): NC(=O)Nc1sc(-c2cccc(Cl)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: PZPQGJALDKOXRC-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.88, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): NC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIKey: MHOIBBKKSNCHEP-CAOOACKPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 343.37, ALogP 1.21, HBA 6, HBD 2, PSA 112.61, QED 0.31
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: GLLHCTWOTAUGQC-ZSFQTYJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccc(F)cc4)no2)N3C)cc1.Cl
InChIKey: DECJIAJUQYVNQV-KHQMHLGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.48, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.6
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DQRDMGPCIADVBP-ZSFQTYJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 413.35, ALogP 6.38, HBA 3, HBD 0, PSA 29.27, QED 0.5
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1.Cl
InChIKey: GDSLVFLGCFUFPN-KHQMHLGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1noc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1-c1ccc(F)cc1.Cl
InChIKey: JUFVWXGWKDEQTH-RRIHMMEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.92, ALogP 6.18, HBA 3, HBD 0, PSA 29.27, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: YVGUKIACEDKFHT-LIAHKDQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.5, ALogP 5.83, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): Cc1noc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)c1-c1ccc(Cl)cc1.Cl
InChIKey: PEUIEZIOUGCTOJ-RRIHMMEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.38, ALogP 6.69, HBA 3, HBD 0, PSA 29.27, QED 0.47
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIKey: XJQYLEOYVGHTNH-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.63, ALogP 4.08, HBA 6, HBD 4, PSA 124.96, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3)cc2)c1
InChIKey: JBRLJYGZKRGZTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 422.29, ALogP 5.11, HBA 4, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4ccnn4c3N)cc2)c1
InChIKey: QQKMHMVISILPIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.41, ALogP 3.93, HBA 5, HBD 3, PSA 97.34, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(-c3cnc4ccnn4c3N)c2)c1
InChIKey: KEWSWIBKSBYPOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 358.41, ALogP 3.93, HBA 5, HBD 3, PSA 97.34, QED 0.52
Compound (SMILES): Cc1cccc(NC(=S)Nc2ccc(-c3cnc4ccnn4c3N)cc2)c1
InChIKey: MFMNPOIVJWIMGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 4.1, HBA 5, HBD 3, PSA 80.27, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KYDFMBXPKDAQMV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.9, ALogP 4.33, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)O)cnn4c3N)cc2)c1
InChIKey: VLKWVXFXSIJFFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.41, ALogP 3.63, HBA 6, HBD 4, PSA 134.64, QED 0.41
Compound (SMILES): CNC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12
InChIKey: FSXDGCXDNQRGHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.46, ALogP 3.29, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C(=O)N5CCN(C)CC5)cnn4c3N)cc2)c1
InChIKey: BSTICKGSJGHOBO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.56, ALogP 3.32, HBA 7, HBD 3, PSA 120.89, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: VBXMCGBIQBYBGF-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.58, ALogP 3.4, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cnc23)cn1
InChIKey: AOYIJCJRPUFKNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.47, ALogP 5.79, HBA 6, HBD 3, PSA 102.27, QED 0.27
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5ccc(F)c(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: GDANLBAQSDJCMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.47, ALogP 5.79, HBA 6, HBD 3, PSA 102.27, QED 0.27
Compound (SMILES): Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1
InChIKey: CQNQMHOGZFHERM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.47, ALogP 4.77, HBA 6, HBD 3, PSA 102.27, QED 0.37
Compound (SMILES): COc1ccc(C(CN2CCNCC2)C2(O)CCCCC2)cc1.Cl.Cl
InChIKey: OSFVTFVGHYSFBU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.46, ALogP 2.38, HBA 4, HBD 2, PSA 44.73, QED 0.87
Compound (SMILES): COc1cccc(C(CN2CCN(C)CC2)C2(O)CCCCC2)c1.Cl.Cl
InChIKey: JHIFTPLQHSGJLO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 332.49, ALogP 2.72, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): COc1cccc(C(CN2CCNCC2)C2(O)CCCCC2)c1.Cl.Cl
InChIKey: ZASZYPPXOGNZRV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 318.46, ALogP 2.38, HBA 4, HBD 2, PSA 44.73, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: RITKUWAOEQBXTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN1CCN(CC(c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CN1CCN(C[C@@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-NTEVMMBTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CN1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-JPKZNVRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)c(OC2CCCC2)c1
InChIKey: BREKBMJMHIHTJD-QFIPXVFZSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.55, ALogP 4.04, HBA 7, HBD 3, PSA 119.59, QED 0.41
Compound (SMILES): CCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H](N)C(=O)O)cc4)cn3)ccc21
InChIKey: LEGHNPRYLKPGTM-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.56, ALogP 4.84, HBA 6, HBD 3, PSA 106.06, QED 0.3
Compound (SMILES): COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1OC
InChIKey: CUMRHPSEYLYTRS-KRWDZBQOSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.46, ALogP 2.73, HBA 7, HBD 3, PSA 119.59, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1ccc(CNc2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)nn2)cc1OC1CCCC1
InChIKey: LQTDIHXAVWWONG-NRFANRHFSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.55, ALogP 4.04, HBA 7, HBD 3, PSA 119.59, QED 0.41
Compound (SMILES): CCn1c2ccccc2c2cc(CNc3ccc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc3)ccc21
InChIKey: TXBQUFMGVOKMRQ-VWLOTQADSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 5.44, HBA 5, HBD 3, PSA 93.17, QED 0.28
Compound (SMILES): Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: JZWUKILTKYJLCN-XEGCMXMBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09810
Assay: Inhibition of TPH-1-mediated serotonin biosynthesis in rat RBL2H3 cells after 48 hrs by RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.49, ALogP 5.17, HBA 6, HBD 3, PSA 124.35, QED 0.27
Compound (SMILES): COCCOc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIKey: SBZVOYPDJJFXDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.5, ALogP 2.36, HBA 11, HBD 1, PSA 121.76, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIKey: CMGVRLPXTCGYEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 416.45, ALogP 2.34, HBA 10, HBD 1, PSA 112.53, QED 0.46
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ccccc3C2)c2nc(-c3ccco3)nn12
InChIKey: OTQDGXDYTSLVAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 400.45, ALogP 2.37, HBA 9, HBD 1, PSA 103.3, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: STMBLQPMWPNNIU-SANMLTNESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 489.57, ALogP 3.46, HBA 5, HBD 5, PSA 141.75, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ncncc3C2)c2nc(-c3ccco3)nn12
InChIKey: DUPBUOFRJYKFEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.42, ALogP 1.16, HBA 11, HBD 1, PSA 129.08, QED 0.47
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3nc(C(F)(F)F)ccc3C2)c2nc(-c3ccco3)nn12
InChIKey: ODSXUSBPNQVILJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.43, ALogP 2.79, HBA 10, HBD 1, PSA 116.19, QED 0.43
Compound (SMILES): Nc1nc2c(cnn2CCN2CCc3ncc(-c4ccccc4)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: STSFNYOXZHOPBF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 477.53, ALogP 3.44, HBA 10, HBD 1, PSA 116.19, QED 0.4
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: DPAAUEPPOCISDU-WABYMJCHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 695.93, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: UTBCVUUZXOFPCJ-WABYMJCHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 709.95, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: FRCKTLQPMKVUII-SGXDYSAISA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 709.95, ALogP 3.71, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: FUKSRDFWTBXYFO-SGXDYSAISA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 723.98, ALogP 4.1, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: PFUHAFQKEDUMFX-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 707.94, ALogP 3.47, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: NUPNJOCQHCUWOZ-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 709.95, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: MQQHNXWWUBHNRY-LYTRPQFFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 723.98, ALogP 4.11, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: ZABVQZKFYMHWMW-DKBXHCESSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 723.98, ALogP 4.1, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: MRBVZVMIUPGKBA-DKBXHCESSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 738.01, ALogP 4.49, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCCC(C)C)C(C)(C)C)c1ccccc1
InChIKey: LRVNFJSZYSNDRR-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 723.98, ALogP 4.11, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1
InChIKey: CGPVPADHXXIKON-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 705.92, ALogP 3.08, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: MDDJIKIYQOCBRC-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 707.94, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: BGUWCMMZCIWVAB-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 721.96, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)C(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: AKJMTIVHHJTLQA-GMMNQBNRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 721.96, ALogP 3.71, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C)C(C)(C)C
InChIKey: MPGOKIPRAREFEV-GMMNQBNRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 735.99, ALogP 4.1, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: BKHASNVWYNTKLW-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 707.94, ALogP 3.33, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: BIDLIRSOOKVWEA-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-lymphotropic virus 1
UniProt: Q82323
Assay: Inhibition of HTLV1 protease1
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 709.95, ALogP 3.57, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: YRDNELKNXLIGRS-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: QHABIPOVAZJYRY-HUQSVMEMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: ADDZHZNKNFOINP-HUQSVMEMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: LWGFCSUAUVTBNB-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 721.96, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: UOIGIXDMRMWLCT-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: XMKOMYREBGHFOJ-DYFQPDDQSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): CC(C)C(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: WQOJLWBKOJHEGO-HUQSVMEMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CC(NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C)C(C)(C)C
InChIKey: WBAKACLXKHWFNM-HUQSVMEMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 752.03, ALogP 4.74, HBA 7, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC1CC1)C(C)(C)C)c1ccccc1
InChIKey: IPPMBXJLEZKMDU-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 721.96, ALogP 3.72, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CC(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: RAPPOLGHPMJHJX-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 723.98, ALogP 3.96, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: DQQCPJAJXUXJOL-VYIXFUBHSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: ZRHWSANDBBUGGQ-KKMRILPTSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: SJDPAECEIIGNII-KKMRILPTSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 752.03, ALogP 4.74, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CC(C)CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)c2ccccc2)C(C)(C)C)CSC1(C)C
InChIKey: YVDGGTCQEHWYPP-VNKMSTJFSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 738.01, ALogP 4.35, HBA 7, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)C(C)C)C(C)(C)C)c1ccccc1
InChIKey: FWEQDSUZXOWAKO-KKMRILPTSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV1 protease L40I mutant
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 735.99, ALogP 4.27, HBA 7, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Cc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: ROHMNENIKCEFHR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.07, ALogP 5.93, HBA 6, HBD 1, PSA 61.72, QED 0.31
Compound (SMILES): Cc1cn([C@H]2C[C@H](SSC(Cl)(Cl)Cl)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: SRWGKIDJLZBHAN-GJMOJQLCSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.73, ALogP 2.2, HBA 7, HBD 2, PSA 84.32, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@H](SSCCO)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PVLSHJLSSFQYIY-KXUCPTDWSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP -0.13, HBA 8, HBD 3, PSA 104.55, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: IZMZEMAKFSYLMD-KHQMHLGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: OAUPYPVBPTVZBM-CQMVAQQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.51, ALogP 5.69, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1.Cl
InChIKey: CURALKDCIXHBQR-JTDONDQYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
InChIKey: GRQJWLQCSDAJSU-MFYZWQBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2onc(C)c2-c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: WVFLQQCCAZKCGK-LIAHKDQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.96, ALogP 6.35, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IIVGYQYUSCHDRA-LIAHKDQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.96, ALogP 6.35, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIKey: ZLNPNQNLLKIKSH-FOYRJYEQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.54, ALogP 6, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: OPHKAGKHRDCCTP-DPYJAVKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.96, ALogP 6.05, HBA 4, HBD 0, PSA 38.5, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccccc5)cnn4c3N)cc2)c1
InChIKey: OJUHSURIXVQRNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.5, ALogP 5.6, HBA 5, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4cc(C)nn4c3N)cc2)c1
InChIKey: DYDZJWHPKJQZPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.43, ALogP 4.24, HBA 5, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccccc5)nn4c3N)cc2)c1
InChIKey: NAGJDAKQFFTGOJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 434.5, ALogP 5.6, HBA 5, HBD 3, PSA 97.34, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)nc4ccnn4c3N)cc2)c1
InChIKey: ODDHCKUJIFUMQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 372.43, ALogP 4.24, HBA 5, HBD 3, PSA 97.34, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12
InChIKey: JHHRDUIWWONUJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.61, ALogP 4, HBA 7, HBD 4, PSA 129.68, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cnc3c(Br)cnn3c2N)cc1
InChIKey: ZRFXOTCHSYERKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 437.3, ALogP 4.69, HBA 5, HBD 3, PSA 97.34, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)cc1
InChIKey: FUIMCYKVVKITGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.3, ALogP 4.69, HBA 5, HBD 3, PSA 97.34, QED 0.43
Compound (SMILES): Nc1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)cnc2c(Br)cnn12
InChIKey: LQZXCAZTUQNXCV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.27, ALogP 4.39, HBA 5, HBD 3, PSA 97.34, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nc2ccc(Cl)cn12
InChIKey: KVXKOOFISWGJCJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 403.89, ALogP 4.41, HBA 4, HBD 0, PSA 46.84, QED 0.56
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCCF)cc2)nc2ccc(Cl)cn12
InChIKey: YFXIZOLPHFYYMF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 417.91, ALogP 4.8, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: MDSWWISMWYFQEL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in rat kidney membrane
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 412.51, ALogP 4.16, HBA 5, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): CN1CCN(CC(c2ccc(F)cc2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: IWYMWKSOTYKSEE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 320.45, ALogP 2.85, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2ccc(F)cc2)CCCCC1
InChIKey: QHIKEMVZWMXQMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 306.42, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): CN1CCN(CC(c2cccc(F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: WZTBYHQYXSTVTK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 320.45, ALogP 2.85, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(F)c2)CCCCC1
InChIKey: SYEDLPTWFRUJMC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 306.42, ALogP 2.51, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): Cl.Cl.OC1([C@@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-RMRYJAPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): Cl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(OC(F)(F)F)c2)CCCCC1
InChIKey: XQNGYGNOPUIZQG-ZEECNFPPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 372.43, ALogP 3.27, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): CN1CCN(CC(c2cccc(C(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: PXVMYRXIGXGAFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.46, ALogP 3.73, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: JLLXWYHRIUISMQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.43, ALogP 3.39, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): N[C@@H](Cc1ccc(-c2cnc(NCc3ccc(-c4ccccc4)cc3)cn2)cc1)C(=O)O
InChIKey: WUMXAZAXWUQRPI-QHCPKHFHSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.5, ALogP 4.38, HBA 5, HBD 3, PSA 101.13, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1
InChIKey: LQRILFQFPLOLRC-DEOSSOPVSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.53, ALogP 4.69, HBA 5, HBD 3, PSA 101.13, QED 0.37
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIKey: UXYOCRLZKBFANG-VLIAUNLRSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.5, ALogP 3.4, HBA 7, HBD 4, PSA 140.04, QED 0.35
Compound (SMILES): C[C@@H](Nc1nc(N)nc(-c2ccc(CC(N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1
InChIKey: UGELZVZEHRQJAW-CRIUFTBBSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.49, ALogP 3.54, HBA 7, HBD 4, PSA 140.04, QED 0.34
Compound (SMILES): C[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIKey: JMYNJBLTMDPNKZ-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.51, ALogP 4.01, HBA 6, HBD 4, PSA 127.15, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIKey: PRXKOSDZXVMTAK-VFNWGFHPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 428.49, ALogP 3.97, HBA 6, HBD 3, PSA 124.35, QED 0.41
Compound (SMILES): Nc1nc(OC(c2ccc3ccccc3c2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: UWSJNTAQMVFLHD-YDNXMHBPSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.46, ALogP 4.52, HBA 6, HBD 3, PSA 124.35, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C(C)C2
InChIKey: CQSMMVCSCDSVCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.53, ALogP 2.78, HBA 11, HBD 1, PSA 121.76, QED 0.4