lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GTPFYMBIEWJDQJ-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 338.39, ALogP -0.66, HBA 9, HBD 4, PSA 125.19, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94144 nM (pChEMBL 4.026000022888184)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OHXZOAPLKFBSPO-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 350.4, ALogP -0.52, HBA 9, HBD 4, PSA 125.19, QED 0.58
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: LSWQMQLCWKOCGP-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 364.43, ALogP -0.27, HBA 9, HBD 4, PSA 125.19, QED 0.57
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: OWZJSHUHYXQQIH-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 364.43, ALogP -0.13, HBA 9, HBD 4, PSA 125.19, QED 0.59
Compound (SMILES): O=C(NCc1cccc2ccccc12)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QNHFTEAVKVRKMS-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 652.52, ALogP 3.85, HBA 9, HBD 4, PSA 125.19, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UMPNKZORJDFNCA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): NC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: WBJAZESJVZUWOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.9, ALogP 2.61, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): C[C@@H]1N=C[C@H](O)[C@@H]1O
InChIKey: QWXULCZCTYGDOT-VAYJURFESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 115.13, ALogP -0.82, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O
InChIKey: OILIJHVBFGMMHK-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 378.46, ALogP 0.26, HBA 9, HBD 4, PSA 125.19, QED 0.6
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NCc2cccc(I)c2)[C@@H](O)[C@H]1O
InChIKey: CAARRCUDLAOAHG-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: RCZBXWXVVCGHGL-SBDBPMLYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to tetrameric histidine-tagged HIV1 full length integrase by fluorescence anisotropy
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2370.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AQTPEZFOPPRTOM-WIXDZJJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to histidine-tagged HIV1 full length integrase by fluorescence anisotropy
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1214.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O
InChIKey: LLCMFXBYZMBYBD-FRRDDIFLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to histidine-tagged HIV1 full length integrase by fluorescence anisotropy
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1360.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YJRJHSLTPNUVGG-WIXDZJJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to histidine-tagged HIV1 full length integrase by fluorescence anisotropy
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1198.35
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): O[C@H]1[C@H](O)CNC2(CC2)[C@H]1O
InChIKey: VCFIPARMELTEKE-SRQIZXRXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 159.19, ALogP -1.8, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): C[C@H]1NC[C@H](O)[C@H](O)[C@H]1O
InChIKey: VYOCYWDJTQRZLC-VANKVMQKSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XROLQKSRXCUQAD-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 540.39, ALogP 1.51, HBA 9, HBD 4, PSA 125.19, QED 0.35
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIKey: PJHHHEVXZRKZJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.01, ALogP 2.82, HBA 7, HBD 1, PSA 112.81, QED 0.54
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(=O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: HFRTYYHFJGCTEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.99, ALogP 2.82, HBA 7, HBD 0, PSA 109.65, QED 0.48
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QJASBJLIRRYHNM-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.4, ALogP 1.66, HBA 9, HBD 4, PSA 125.19, QED 0.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: UKFWQYIIRNXCEQ-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1O
InChIKey: SNTIPKTZVAKPOX-ZHACJKMWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(C)(C)O)c2)c1
InChIKey: MMQLCGFOEBSWCN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.91, ALogP 6.88, HBA 3, HBD 1, PSA 42.35, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1
InChIKey: PLESVMIYTJFJPE-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.27, ALogP 2.17, HBA 4, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJGVCGYKHQZFKY-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 566.42, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUEDTBNXXLQHND-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 566.42, ALogP 2.05, HBA 9, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FUTWOFGXMKHZAR-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 594.48, ALogP 2.83, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NCc1cccc(F)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ALSUSYMBSRYCBR-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 620.45, ALogP 2.83, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: KKPXMFGSPSGBQW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: YRWXCMJJJAVQPM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.93, ALogP 7.51, HBA 3, HBD 1, PSA 42.35, QED 0.31
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IRYOLFKGTYJEPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 437.42, ALogP 6.81, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZGHNWXRRNSTMDY-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 636.9, ALogP 3.35, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): COc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: RLNMZAJKGCKXRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.51, ALogP 8.31, HBA 3, HBD 0, PSA 31.35, QED 0.24
Compound (SMILES): Cc1ccccc1CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CYUVSDSAQOIVQQ-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 616.49, ALogP 3, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: WPHKUMCSOVGQCK-GDNBJRDFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Oc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: UKWXHXYFJQOHLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.48, ALogP 8.01, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): Cc1cccc(CNC(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: OTLLOWVCQZZFPZ-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 616.49, ALogP 3, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: VLEFIHFSHCPVHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.27, ALogP 3.39, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: PAIUFMNXCJOVEB-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 616.49, ALogP 3, HBA 9, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21
InChIKey: JIWJNEVCSMZRGO-ZROIWOOFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 45360 nM (pChEMBL 4.340000152587891)
Descriptors: MW 256.69, ALogP 3.96, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JZHGBILVGRSOHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 485.51, ALogP 7.8, HBA 3, HBD 1, PSA 42.35, QED 0.27
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: JAPARGDNOJYVRR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.42, ALogP 6.81, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1OC
InChIKey: FJYHPGCVLUAPLZ-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 21430 nM (pChEMBL 4.670000076293945)
Descriptors: MW 282.3, ALogP 3.32, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AIZFRFCHCJRXFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.56, ALogP 8.53, HBA 3, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(CO)cc2)c1
InChIKey: PPAHYKJOKMIXNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): O=C(O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIKey: FLEOKTLZKINDIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by para-nitroanilide release assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.75, ALogP 2.74, HBA 3, HBD 1, PSA 71.44, QED 0.94
Compound (SMILES): COc1ccccc1CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZHWBHKPQYDPGX-UGCAPWQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 632.48, ALogP 2.7, HBA 10, HBD 4, PSA 134.42, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GRZWSROLFGURHJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.92, ALogP 4.02, HBA 8, HBD 3, PSA 114.83, QED 0.44
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NS(C)(=O)=O)cc23)cc1Cl
InChIKey: XRVGSIGUKZJRCJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.95, ALogP 2.82, HBA 8, HBD 3, PSA 122.67, QED 0.44
Compound (SMILES): CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: JVYRZEUKHPHYCW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.95, ALogP 3.82, HBA 7, HBD 2, PSA 96.81, QED 0.5
Compound (SMILES): CCC(=O)N(CC)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: SVKBWJJZTHYIAB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.97, ALogP 4.21, HBA 7, HBD 2, PSA 96.81, QED 0.46
Compound (SMILES): COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: HHYZCHIATOFILW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.92, ALogP 3.65, HBA 8, HBD 2, PSA 106.04, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C(C)C)cc23)cc1Cl
InChIKey: ZDIFDTMGUHHPQO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.97, ALogP 4.07, HBA 7, HBD 2, PSA 96.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NS(=O)(=O)N(C)C)cc23)cc1Cl
InChIKey: GCBJQSZJMUMFEM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.99, ALogP 2.67, HBA 8, HBD 3, PSA 125.91, QED 0.39
Compound (SMILES): COC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GOALVSVFDUWXLQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.89, ALogP 3.63, HBA 8, HBD 3, PSA 114.83, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(N(C)C(=O)C4CC4)cc23)cc1Cl
InChIKey: SCCDLMZULFWSNO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine platelet PDE5
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.96, ALogP 3.82, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)n1
InChIKey: RHRZBQLXSVYHNK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.38, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C(F)(F)F)c2)c(=O)n1C
InChIKey: OVXHPFAQUCVOII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.36, ALogP 4.02, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(O)C(C)C)c3o2)cc1
InChIKey: BLHVXMODZGFXAY-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.54, ALogP 5.56, HBA 6, HBD 2, PSA 108.38, QED 0.37
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2O)c(=O)n1C
InChIKey: AGBOCXHAVXPLBP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 332.36, ALogP 2.71, HBA 6, HBD 1, PSA 72.94, QED 0.61
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: SNKZSPGUIRDLEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.42, ALogP 3.56, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccnc2)c(=O)n1C
InChIKey: JQVHROKPYSNTDP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 317.35, ALogP 2.4, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): C=Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: DTNMVWLJMUIORI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.4, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)(C)O)c3o2)cc1
InChIKey: DPSYAEWABAXSIW-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.49, ALogP 4.92, HBA 6, HBD 2, PSA 108.38, QED 0.44
Compound (SMILES): CCCC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: NVHSYYGRMILJNN-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.54, ALogP 5.7, HBA 6, HBD 2, PSA 108.38, QED 0.34
Compound (SMILES): CC#CC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: JTUTYCXDHXWMBP-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.51, ALogP 4.92, HBA 6, HBD 2, PSA 108.38, QED 0.39
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2)c(=O)n1C
InChIKey: QHPAWWVPNKWGDX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.36, ALogP 3, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C(C)O)c3o2)cc1
InChIKey: CSMNUDQDBKCIFQ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.46, ALogP 4.75, HBA 6, HBD 2, PSA 108.38, QED 0.46
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(N)c2)c(=O)n1C
InChIKey: DHZPFNWYOKQHND-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.58, HBA 6, HBD 1, PSA 78.73, QED 0.57
Compound (SMILES): CSc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: JOPRHYVSMBOIOB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.46, ALogP 3.72, HBA 6, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(F)c3o2)cc1
InChIKey: JZTDXRQMKGLXBH-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 455.28, ALogP 5.72, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): CCCC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: KKAFQQCJRGCWFX-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.43, ALogP 6.59, HBA 5, HBD 2, PSA 84.59, QED 0.27
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: ASOZOHOSADQNNR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.39, ALogP 3.31, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CC(=O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: RXCHHEJAGAJRBB-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.33, ALogP 5.79, HBA 5, HBD 1, PSA 81.43, QED 0.35
Compound (SMILES): CCC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: YTEMOQJCWZLTGV-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.4, ALogP 6.2, HBA 5, HBD 2, PSA 84.59, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)(O)C(C)C)c3o2)cc1
InChIKey: UKORVLXLQTWKEA-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.43, ALogP 6.45, HBA 5, HBD 2, PSA 84.59, QED 0.29
Compound (SMILES): C#CC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: ILTUPZSDPPNFHQ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 505.37, ALogP 5.42, HBA 5, HBD 2, PSA 84.59, QED 0.34
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccc2C#N)c(=O)n1C
InChIKey: HHDZHVFMSRZDLT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR-1 in human HepG2 cells expressing PAI-luciferase by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 2.87, HBA 6, HBD 0, PSA 76.5, QED 0.56
Compound (SMILES): CC(=O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: KVRIBOSTAKRUTC-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.44, ALogP 4.9, HBA 6, HBD 1, PSA 105.22, QED 0.44
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)(C)O)c3o2)cc1
InChIKey: FYVHIFADNNYJQZ-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.37, ALogP 5.81, HBA 5, HBD 2, PSA 84.59, QED 0.35
Compound (SMILES): CC#CC(C)(O)c1cc(Br)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: YPJCYINADNGVKM-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.4, ALogP 5.81, HBA 5, HBD 2, PSA 84.59, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C(C)(C)O)c3o2)cc1
InChIKey: KTXYFMJMHNSQHX-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.48, ALogP 5.05, HBA 5, HBD 2, PSA 84.59, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(F)c3o2)cc1
InChIKey: AVTJKFJORLRXQI-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.4, ALogP 4.83, HBA 5, HBD 1, PSA 88.15, QED 0.52
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccccn2)c(=O)n1C
InChIKey: PRJMKADMVLAAQA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.35, ALogP 2.4, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(O)c2)c(=O)n1C
InChIKey: VOMJFOCCXFBTFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 332.36, ALogP 2.71, HBA 6, HBD 1, PSA 72.94, QED 0.61
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Br)cc(C(C)O)c3o2)cc1
InChIKey: CUFIHYCLPRCGRB-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 481.35, ALogP 5.64, HBA 5, HBD 2, PSA 84.59, QED 0.37
Compound (SMILES): COc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: WCNHAKDIYQLTLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.39, ALogP 3.01, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): CCC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: NXSVFYXTERCFTG-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.51, ALogP 5.31, HBA 6, HBD 2, PSA 108.38, QED 0.39
Compound (SMILES): Cc1cc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)ccn1
InChIKey: JLNKZKWVCDQXJL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 331.38, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(C#N)c2)c(=O)n1C
InChIKey: UUYISPHKLUDWRM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.37, ALogP 2.87, HBA 6, HBD 0, PSA 76.5, QED 0.56
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(Cl)c2)c(=O)n1C
InChIKey: XBJRJJVAEABRGT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.81, ALogP 3.65, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(Br)c2)c(=O)n1C
InChIKey: SURSJPWDJHARHK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.26, ALogP 3.76, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2csc3ccccc23)c(=O)n1C
InChIKey: KRMXJJBZSSTINN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 372.45, ALogP 4.22, HBA 6, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: ROQGQXPJYADRGZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CO)c2)c(=O)n1C
InChIKey: APYJZXQYXGTUPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.39, ALogP 2.49, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): CC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: AUWLLXNPZIFZHV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.4, ALogP 3.2, HBA 6, HBD 0, PSA 69.78, QED 0.53
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: NLPPLQGIDGYULU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.52, ALogP 2.07, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(NS(C)(=O)=O)c2)c(=O)n1C
InChIKey: YXZXTOAUUFWDRG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.47, ALogP 2.37, HBA 7, HBD 1, PSA 98.88, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: VALDZIMELUPOME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: NILOQTWHZKPEKW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 373.42, ALogP 2.96, HBA 6, HBD 1, PSA 81.81, QED 0.6
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccs2)c(=O)n1C
InChIKey: PIXMEYDFBSHUOO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 322.39, ALogP 3.06, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: XDZOIFDRIKSTAY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2ccc3[nH]ccc3c2)c(=O)n1C
InChIKey: QNNUGNFJQHMMRK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.4, ALogP 3.48, HBA 5, HBD 1, PSA 68.5, QED 0.53
Compound (SMILES): CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: GUNCRVBMEANRFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.44, ALogP 1.91, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIKey: INKFULVHFNENLA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.57, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: OWJLLMXRMBEWIM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.42, ALogP 3.15, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C
InChIKey: LBZALYLMTPFCCE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.4, ALogP 3.07, HBA 6, HBD 0, PSA 76.5, QED 0.57
Compound (SMILES): COC(=O)c1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1
InChIKey: CMIHYFNDEJDEQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.4, ALogP 2.79, HBA 7, HBD 0, PSA 79.01, QED 0.52