lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: BXQHWNKKHXHIDQ-HTKOBJQYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.22, ALogP 2.36, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: ITALTGDRMWXEDY-UOUQJYNVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: VZFSSAZWIAREQM-YLCXCWDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.24, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: YYOKDTWKQIVDFK-XCBLFTOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: YQVZJLGBHWQCGT-UOUQJYNVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl
InChIKey: BYHRMOSVXQWMGN-SLHAJLBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1.Cl
InChIKey: FMBFPKABXNIGRK-SLHAJLBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: FZBLZWMNFPJGGN-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 621.9, ALogP 4.61, HBA 9, HBD 3, PSA 129.62, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: CPERKRDUKGURNJ-BNVDZZMOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.7, ALogP 1.92, HBA 8, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: MYIDUKTYJBIPIN-RKLUHIBISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 332.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: USYOVMNNRIHXJQ-BEIBECRVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: GENMLQRMGWMMBT-FXLQIIFISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 319.5 nM (pChEMBL 6.5)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: YSQNJKVHVWRCPW-FXHDEUNJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: LQKNDWFOFDZZAH-MOFPVRERSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 332.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: PFXMQZVRILDSDW-XUFAZQDHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: NKGWWCVZTYBVCU-DQCRRJJISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 846.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 14.59 nM (pChEMBL 7.840000152587891)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CN(c1ccnc2[nH]ccc12)C1CCCCC1
InChIKey: LZVJQERPUUYPSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.33, ALogP 3.33, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: LIEFFTZBSWVRMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.31, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCC1
InChIKey: HQEGPPMLWHPDIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.28, ALogP 2.32, HBA 3, HBD 2, PSA 66.47, QED 0.69
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC
InChIKey: WGLRJONCGNNMKL-VOTSOKGWSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of C-terminal His6-tagged recombinant mouse DNA polymerase iota using poly(dA)/oligo(dT)18 and [3H]dTTP as template-primer and nucleotide substrate after 60 mins
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.37, ALogP 2.72, HBA 8, HBD 0, PSA 101.27, QED 0.53
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1CC1CCCCC1
InChIKey: RVEBOZFTEODWAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 2.79, HBA 3, HBD 2, PSA 66.47, QED 0.75
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): C[C@H]1CCCC[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-JOYOIKCWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: LNIFDZTXVLQOGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: MOUYAYZHJSOPGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1(C)CCCCC1n1c(=O)[nH]c2cnc3[nH]ccc3c21.O=C(O)C(=O)O
InChIKey: WWXZZGSQMWXWLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.72
Compound (SMILES): CC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl
InChIKey: GWFFMZWBGJCHRN-HTKOBJQYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: LPBWTDDVBDMMKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 258.28, ALogP 1.56, HBA 4, HBD 2, PSA 75.7, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: AGSPYTHTZIURIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: GPRWLHGQVZHOPZ-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: VBRGIIYWGGMTPZ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.34, ALogP 1.28, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: SKMXKXGFKLFDRV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 338.37, ALogP 1.53, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)n(C)c2cnc3[nH]ccc3c21
InChIKey: PKPWJJSXCPIAQF-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.4, ALogP 1.54, HBA 6, HBD 1, PSA 99.71, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: HYPIHQITNUATKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 244.29, ALogP 3.12, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: YKSQTHUPPONYBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.29, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: MXSQCTXNKKEECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 230.27, ALogP 2.7, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc(C(=O)O)n[nH]2)c1C
InChIKey: FLAPIRAFFQXPIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.29, ALogP 3.01, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc(CC)c(-c2cc(C(=O)O)n[nH]2)c(CC)c1
InChIKey: SVRXGTPVSDATKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 3.46, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: HWBWEZJLMPSZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.35, ALogP 4.02, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1cc(C(C)C)c(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: CAAJYFBCEVJZTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.43, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)CCCC3)[nH]n1
InChIKey: PEPVAEZJYAPIBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.28, ALogP 2.65, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1
InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.44, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)cc2)[nH]n1
InChIKey: BPGYVQHWLGHSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.29, ALogP 2.38, HBA 3, HBD 2, PSA 69.22, QED 0.89
Compound (SMILES): O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIKey: JXRUOOOPJXMRNO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by UV-vis spectrophotometer analysis
Measurement: IC50 = 201.16 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.31, ALogP 2.53, HBA 6, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
InChIKey: YAIYAMAFXPLZQQ-LBNPDIFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.69, ALogP 4.61, HBA 7, HBD 2, PSA 102.02, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
InChIKey: CDFLQKRRMHGIEK-WNCULLNHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 587.12, ALogP 5.63, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: GDOLGSKDRGJCRN-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 589.09, ALogP 5.43, HBA 7, HBD 2, PSA 102.02, QED 0.36
Compound (SMILES): CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1
InChIKey: HLXBLFRALJAWET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 2.02, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CN(C)CCOc1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: YXMGPQOPWMCEQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 1.07, HBA 5, HBD 1, PSA 40.63, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CC3CNCC(C3)C2)c1
InChIKey: PRPCDQMJSPENKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.41, ALogP 1.81, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incubation
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incubation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time-dependent inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate assessed as residual activity preincubated for 30 mins followed by substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin as substrate after 45 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: HUCDPHGJFHEJAX-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 272.35, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: SFAUUEIFBNIFTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.34, ALogP 1.17, HBA 4, HBD 3, PSA 87.04, QED 0.78
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: LORZSTVAEYBLQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): N#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: VJNOBOCHRMUKAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 326.36, ALogP 0.98, HBA 5, HBD 3, PSA 127.9, QED 0.77
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1
InChIKey: GVKSBDBVPGQHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 360.42, ALogP 2.61, HBA 5, HBD 3, PSA 110.83, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: XFSMWLHLZSVJAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.41, ALogP 2.01, HBA 6, HBD 3, PSA 123.72, QED 0.65
Compound (SMILES): NC(=O)c1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: IYMMMIJOBPFNMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.42, ALogP 1.24, HBA 6, HBD 4, PSA 143.02, QED 0.53
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1
InChIKey: CYWQTAJRUYZUBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.43, ALogP 1.63, HBA 6, HBD 4, PSA 120.16, QED 0.54
Compound (SMILES): N#Cc1cnc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cn1
InChIKey: SUPNBZLSUPXLAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nn1
InChIKey: WEAYOCOHYLCUOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-CABCVRRESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: CYKGBNVCNYNGDQ-BLLLJJGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.44, ALogP 2.26, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)[nH]n1
InChIKey: OWLGITCDNHDLLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 267.08, ALogP 2.54, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)n[nH]1
InChIKey: JGDJDKQYABTXBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: CDERENNACNAYGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.27, ALogP 2.4, HBA 3, HBD 2, PSA 75.21, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: BGPPRIKWURCTLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 549.03, ALogP 4.28, HBA 7, HBD 3, PSA 110.81, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIKey: RNZLZCFOXVJREL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity rat ghrelin receptor expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 507.54, ALogP 4.72, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1
InChIKey: SJNOIBCXURLNBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) assessed as pNPP hydrolysis after 30 mins
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 486.39, ALogP 3.94, HBA 5, HBD 3, PSA 105.76, QED 0.5
Compound (SMILES): Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: HQXOLFDJJIERLJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.87, ALogP 3.94, HBA 7, HBD 4, PSA 116.43, QED 0.38
Compound (SMILES): CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
InChIKey: GIAAJPPEMQIXPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.91, ALogP 3.95, HBA 7, HBD 3, PSA 115.48, QED 0.42
Compound (SMILES): COCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIKey: SIXQNSLYMZXLPF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.91, ALogP 3.86, HBA 7, HBD 3, PSA 107.64, QED 0.39
Compound (SMILES): CN(C)CCOc1cc(N2CC3CNCC(C3)C2)cc(F)c1F
InChIKey: WIERAJLMGIOHMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.4, ALogP 1.95, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCNCC2)c1
InChIKey: ABVATCLFCWYNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 0.82, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CN(C)CCOc1cncc(N2CCNCC2)c1
InChIKey: NAVSPSPFZUJZIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 250.35, ALogP 0.43, HBA 5, HBD 1, PSA 40.63, QED 0.82
Compound (SMILES): CN(C)CCOc1cncc(N2CCN(C)CC2)c1
InChIKey: JPGAGIAHIFFHND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 264.37, ALogP 0.77, HBA 5, HBD 0, PSA 31.84, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCC2)c1
InChIKey: WTCYXSGBHCPBQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 221.3, ALogP 1.23, HBA 4, HBD 0, PSA 28.6, QED 0.75
Compound (SMILES): CN(C)CCOc1cncc(N2CCCC2)c1
InChIKey: YARLOACCXFVQRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 1.62, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCCCC2)c1
InChIKey: UJICCOKPNCAOLV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 2.01, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CCOc1cncc(N2CCC(O)CC2)c1
InChIKey: NWDCEQZQCDMMAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-MLA from Sprague-Dawley rat brain alpha7 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 0.98, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ncccc32)cc1
InChIKey: IMGMXGSYHAJNFZ-UVTDQMKNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 191.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 265.32, ALogP 2.64, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccc(O)cc32)cc1
InChIKey: ZQNDDCRUJDNASW-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 212.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.33, ALogP 2.95, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: UEYZFAHSORUDCD-JWGURIENSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 797.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.45, ALogP 4.84, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIKey: YCEWSGGCLWKPBF-KQWNVCNZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 431.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.48, ALogP 4.85, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1
InChIKey: HWVXPGHGJNHQJM-HKWRFOASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.41, ALogP 4.37, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIKey: FARYBMWDOPWSQD-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 1116.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.39, ALogP 3.8, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIKey: SRFCYCGHFFRDLB-QNGOZBTKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 858.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 355.44, ALogP 4.24, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIKey: GSUBUNWWDGQVJY-JCMHNJIXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 853.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.47, ALogP 4.24, HBA 4, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: CFOUMNUIGRPBNF-PGMHBOJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 789.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.43, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C=C/c1ccccc1
InChIKey: MREAOFDYHRBSRT-KXUQTAPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 522.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 247.3, ALogP 3.74, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: IXZCGAMHPOYBCA-MGJUOCFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.32, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: FWWHPRNQTDRMKF-XHWNTTSFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.37, ALogP 3.8, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1
InChIKey: KLWMYERGKGRVCC-QCWVPXHQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 291.35, ALogP 3.2, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccc(O)cc32)cc1
InChIKey: NFDDJDICAZYTCY-MJPUSMOISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 306.37, ALogP 3.51, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): O=C1/C(=C\C=C\c2ccccc2)c2ccccc2N1Cc1ccccc1
InChIKey: VELVOYXHSYTAQT-GYPNLSDOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 682.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.42, ALogP 5.33, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: PPISZIMXPLLQGN-MLDDFNBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 717.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 367.45, ALogP 5.34, HBA 2, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(C)c3ccccc32)cc1
InChIKey: YJAAMQCVFGGTKS-MTOANXPYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 229.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.39, ALogP 3.83, HBA 2, HBD 0, PSA 23.55, QED 0.8