lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(Cc1cc(Cl)ccc1CCC(=O)O)C(=O)O
InChIKey: WQODZVFQXVNTSC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 271.7, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from recombinant rat GluA3 flop isoform receptor expressed in Sf9 insect cell membrane
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): Nc1cc(CCC(=O)O)c(CC(N)C(=O)O)cc1Cl
InChIKey: YNUDJQISHJDEAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 286.72, ALogP 0.89, HBA 4, HBD 4, PSA 126.64, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: MONIZEHEBXCGGM-ROUUACIJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 546.76, ALogP 2.89, HBA 8, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: MGIHOMZITTVQKS-QYKDOZOMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N[C@H]1CC(=O)OC1O)N(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)CC2
InChIKey: DPUPNCRWGQWHAO-VJXRXTMISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 691.74, ALogP -0.86, HBA 11, HBD 6, PSA 239, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(O)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: URXGOQYUZLVBSY-ZOGZNBLASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(O)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: QUNGAOXLQCNBLP-ZOGZNBLASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(Br)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: FUCNIZFCNQFKLX-ZOGZNBLASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CYPFOGHELPCGPU-ZOGZNBLASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: ZGOTXZRPCUPVJX-SFTDATJTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 580.77, ALogP 3.08, HBA 8, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: UZYBKZRRUTXHEZ-SFTDATJTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 596.77, ALogP 2.79, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: YJSDQHBWTFLJFS-APTPAJQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.66, ALogP 1.22, HBA 8, HBD 5, PSA 144.99, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: RGHXCHLVSIEODJ-GOTSBHOMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 619.81, ALogP 3.56, HBA 8, HBD 5, PSA 152.86, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: GXOSDYYSMVCHPE-SFTDATJTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 661.89, ALogP 3.53, HBA 10, HBD 5, PSA 175.4, QED 0.11
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CPYYLBJUQDZTPP-ZLHSVIROSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 5 mins by Kitz-Wilson plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.38, ALogP 3.63, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: VZPVOLDRTLLAQB-FYFDOJEYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Reversible inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 390.52, ALogP 5.03, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC(=O)Oc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LPICFAXAKWQDEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: MGUKBYXVNDLSKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.38, ALogP 3.22, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(C)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KWTWBRGTMDMOBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.42, ALogP 3.44, HBA 6, HBD 1, PSA 104.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: HFVPKBNDNRVBHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 397.38, ALogP 3.22, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C
InChIKey: WMFYHRNNFCLTGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.42, ALogP 3.44, HBA 6, HBD 1, PSA 104.28, QED 0.5
Compound (SMILES): CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GUFZZSOUPUDNIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.38, ALogP 3.27, HBA 6, HBD 1, PSA 104.28, QED 0.38
Compound (SMILES): CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BGGDLYCFNNWGEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.4, ALogP 3.89, HBA 6, HBD 0, PSA 78.26, QED 0.47
Compound (SMILES): CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: WTCCFVDOATVWAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.4, ALogP 3.89, HBA 6, HBD 0, PSA 78.26, QED 0.47
Compound (SMILES): CC(=O)Oc1cc(C)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FEJHXMDTVILOGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438.43, ALogP 4.2, HBA 6, HBD 0, PSA 78.26, QED 0.45
Compound (SMILES): CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VTEDUDNKJZPEBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 442.39, ALogP 4.03, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: ASJUXNPQBIFFSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer K103N mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.85, ALogP 3.12, HBA 5, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: LCJWQGQFJNCJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p66 homodimer K103N mutant using activated DNA and [alpha-32P]dATP after 30 mins by liquid scintillation counting
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 439.68, ALogP 3.81, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ISXFZZRQEKMYIS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: NOFMZAPRRFUBHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: KQNFZFJGPHXITJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HNSNXHZPUIPOMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.49, ALogP 5.23, HBA 7, HBD 1, PSA 72.93, QED 0.36
Compound (SMILES): COc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: YRLPENQUGQKFDF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(OC(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: LKMMCQPDVSJRRR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: QYLZNKVFDLGVRE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.5, ALogP 4.08, HBA 8, HBD 1, PSA 96.72, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: PLDDEVDTYQCEIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.52, ALogP 3.31, HBA 8, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: OIZQKMOIORIKEQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: KBJYSRHSJYBKKN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIKey: IMHWIHXPHJJZTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ILYFHQSYVIIYCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.49, ALogP 5.23, HBA 7, HBD 1, PSA 72.93, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIKey: TYEJNYBSHQDJLE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: PUBAARFUNAFXTH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ZKFDXBQDFIAXCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 436.5, ALogP 4.08, HBA 8, HBD 1, PSA 96.72, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: FQZQPGLOFYFDDO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 454.52, ALogP 3.31, HBA 8, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: LNYQCUZGWOWGBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3Cl)cc2-c2ccc3ncnn3c2)n1
InChIKey: PGTOIJUGGQHTNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3C)cc2-c2ccc3ncnn3c2)n1
InChIKey: UEVUIWJRJMRVRI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: VAJIVJCXOGUMLA-QDTBLXIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.36, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: WNYWRAYXFFPPGN-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Non-Competitive inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.37, ALogP 3.73, HBA 4, HBD 1, PSA 80.44, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CXYPVKBFRMXQDI-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 14996.85 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.37, ALogP 3.73, HBA 4, HBD 1, PSA 80.44, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: QXHIDJUDUUGHNO-KZYPNPOXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Mixed type inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.5, ALogP 5.36, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 receptor
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCN
InChIKey: KVGOOOHIOBROCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.24, ALogP 3.9, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): CNCCc1c[nH]c2cc(Br)ccc12
InChIKey: DZAHGJRRYXTGNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 253.14, ALogP 2.69, HBA 1, HBD 2, PSA 27.82, QED 0.86
Compound (SMILES): CCCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: SBLGIAMJLYZPGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 295.22, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): C=CCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: MLHOEZKLSFADDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 293.21, ALogP 3.42, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: QGRVPKVURRJLGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.28, ALogP 4.38, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: ASNSVGRCYSMIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.37, ALogP 3.39, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: OMHHVTKNDWGWRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.38, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): COc1ccccc1NC(=S)n1cc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)n1
InChIKey: SIZVSOXOWUQCKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3OC(F)(F)F)cc2-c2ccc3ncnn3c2)n1
InChIKey: QNEZKTZXMXWKIX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(F)c(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: KXJQCXMOXJEWGW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 447.47, ALogP 4.49, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(F)cc(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HQXBCYRALRGSBE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.47, ALogP 4.49, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: NQTLJLTXIYFRLU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 480.38, ALogP 5.52, HBA 7, HBD 1, PSA 72.93, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(Cl)cc(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: CRMINYYCJSPAKF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 480.38, ALogP 5.52, HBA 7, HBD 1, PSA 72.93, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C)c(C)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: DXMSNHAWVAWZAE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 439.55, ALogP 4.83, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: NTGRBICGXVHAEF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.55, ALogP 4.83, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ADPAOFCOASQLMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 547.49, ALogP 6.25, HBA 7, HBD 1, PSA 72.93, QED 0.21
Compound (SMILES): COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1OC
InChIKey: RBKFYHBLKYGUMA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.55, ALogP 4.23, HBA 9, HBD 1, PSA 91.39, QED 0.38
Compound (SMILES): COc1cc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc(OC)c1
InChIKey: GPZPHIODKOXCET-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.55, ALogP 4.23, HBA 9, HBD 1, PSA 91.39, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S+](C)[O-])C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: DISXKJJDDVRQSD-KLMIADJASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 563.76, ALogP 0.66, HBA 9, HBD 4, PSA 156.89, QED 0.16
Compound (SMILES): CCC(CCCCC(=O)Nc1ccccc1)CC(=O)NO
InChIKey: SHDLLCPVBGWJED-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 30 mins by Fluor de Lys fluorescence assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 292.38, ALogP 3.11, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: GYRWLOMLEBDSRS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C(=O)Nc1cc(F)cc(F)c1)N(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: ZQMHFHUAKTVQPC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.89, ALogP 5.42, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(CCN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AVQODIGAPFGWID-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.89, ALogP 5.42, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC(C)CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(Cl)cc1
InChIKey: YMOAISLWKGXWJD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.82, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCC(C)c1[nH]c2ccccc2c1CCNC
InChIKey: VWKYWYIZNQDOMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 230.35, ALogP 3.44, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCCc1[nH]c2ccccc2c1CCNC
InChIKey: LJVAWGXCWSYMSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.33, ALogP 2.88, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CNCCc1c(C(C)(C)C)[nH]c2ccccc12
InChIKey: CRGQVOYFGZSYOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: FPBNXYHEHLCUGS-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 377.49, ALogP 3.85, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: PRQBLTDWNZALRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: UQECZBVIJKOGTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCC3)cc2)c2ccccc2c1=O
InChIKey: JOYSLGOQDKSDOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCCC3)cc2)c2ccccc2c1=O
InChIKey: OMWHONXOKQTOHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 391.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn(C(=S)NC3CCN(C)CC3)cc2-c2ccc3ncnn3c2)n1
InChIKey: SYJHUMZUDUDJLA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 39.47 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.56, ALogP 2.78, HBA 8, HBD 1, PSA 76.17, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn(C(=S)NC3CCN(Cc4ccccc4)CC3)cc2-c2ccc3ncnn3c2)n1
InChIKey: BNMHNCULQLQPPL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 508.66, ALogP 4.35, HBA 8, HBD 1, PSA 76.17, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: KOGHAWGEVSKBMS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: AJKCRAIFDAOTLV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.53, ALogP 4.39, HBA 8, HBD 1, PSA 96.72, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: CESLKFXFGDURME-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.55, ALogP 3.62, HBA 8, HBD 2, PSA 116.02, QED 0.39
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(cc(C)c(O)c3CC=C(C)C)[C@@H]1CO2
InChIKey: KDEQNCVCQDEWGJ-CCLHPLFOSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.55, ALogP 6.04, HBA 5, HBD 2, PSA 68.15, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc2c(cc1O)OC[C@H]1c3cc(C)c(O)c(CC=C(C)C)c3O[C@@H]21
InChIKey: HIFJVFRJNUZYGI-NVKVKWIFSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 474.64, ALogP 7.76, HBA 4, HBD 2, PSA 58.92, QED 0.4
Compound (SMILES): COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
InChIKey: KQOZBCGTGONGDN-UJVMDJEKSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by fluorimetry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.52, ALogP 5.95, HBA 5, HBD 2, PSA 68.15, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIKey: VSNJCPXJAHKLRS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 by spectrophotometry
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.33, ALogP 2.01, HBA 8, HBD 2, PSA 100.11, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: FELCCLMGXTVEGI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 282.31, ALogP 2, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1
InChIKey: KIUVCQMGYRAZME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.73, ALogP 2.64, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: WPFRNEQAKJNVPZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.41, ALogP 1.83, HBA 9, HBD 2, PSA 103.35, QED 0.7
Compound (SMILES): Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1
InChIKey: GXJJTQDCWLONOL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 355.38, ALogP 1.96, HBA 8, HBD 2, PSA 94.12, QED 0.74
Compound (SMILES): N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIKey: QYZYODZZZGIMSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by spectrophotometry
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 311.74, ALogP 2.51, HBA 7, HBD 2, PSA 105.44, QED 0.77
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
InChIKey: XDLZXQLBNFDCPI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 392.42, ALogP 1.7, HBA 10, HBD 2, PSA 127.14, QED 0.67
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2cc(NCCN(C)C)ncn2)n1
InChIKey: XCHZMPYWMULFBJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.43, ALogP 1.37, HBA 10, HBD 3, PSA 119.04, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: OOBFAKQHFQIPMU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.39, ALogP 1.82, HBA 8, HBD 2, PSA 94.12, QED 0.75
Compound (SMILES): Nc1nc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: CNWWATUNBGEOQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.47, ALogP 1.05, HBA 9, HBD 3, PSA 123.22, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccc(C(O)CCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: JNROOHWIIJBSJF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 409.49, ALogP 2.13, HBA 9, HBD 3, PSA 114.35, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)nn1-c1ccccn1
InChIKey: NIPJQRGYPGKSQY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Displacement of [33P]ATP from human recombinant c-KIT domain after 20 mins by scintillation counting
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 395.47, ALogP 2.09, HBA 9, HBD 2, PSA 103.35, QED 0.56
Compound (SMILES): O=C(CCCCC(=O)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DHBWCHUOTCOQIA-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.61, ALogP 5.61, HBA 3, HBD 1, PSA 49.41, QED 0.41