lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular calcium level pretreated for 5 mins followed by AITC addition by fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: ACSUMENHCIMTQG-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: VEWUPPDYQVYPFZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc as substrate
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 483.57, ALogP 4.21, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 4.44, HBA 5, HBD 3, PSA 115.63, QED 0.21
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: FXMSIIWIRRECIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.34, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RCZVLFRGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: GXHLJIAHGPNYES-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: JARVFDGWRKYKRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: QCJFYACTZIVZBB-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 431.54, ALogP 4.24, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: BPDIMDLGVOTPHU-AFARHQOCSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.53, ALogP 5.84, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1
InChIKey: KXQCJKRTBLRMTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.54, ALogP 4.26, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
InChIKey: SREBZJHOYFAEAE-KIHHCIJBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 483.73, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: QZTBJCSOVXRYCX-YLJYHZDGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 472.43, ALogP 4.72, HBA 4, HBD 2, PSA 65.46, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: RGFGSHDWFCMDPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.33, HBA 4, HBD 2, PSA 78.33, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCOCC3)c2)n1
InChIKey: QESJLCKQPIPWOH-LEAFIULHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 2, PSA 95.75, QED 0.36
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZMKYGECKCHAFQG-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIKey: FVEYIFISRORTDD-ROUUACIJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUDXYMNVGDWCBE-FPDIGDQTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 544.65, ALogP 4.12, HBA 6, HBD 3, PSA 113.96, QED 0.21
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccccc1)C2=O
InChIKey: YKOCNDOHGCGTRO-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.4, ALogP 5.18, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UBJZOEGGDIOBGH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: NEADMXBONWLZEY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCCC3)cc1OC2(C)C
InChIKey: KXRWVKNKTDEQLK-SRECOIMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.57, ALogP 5.23, HBA 5, HBD 1, PSA 54.29, QED 0.31
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XQSQCPKTXXORGA-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): CCOC(=O)/C=C/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: XTUKYCUOLCOMAX-JIZRHFDASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 547.65, ALogP 3, HBA 6, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: PDSOAOWMGLWOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK-substrate-biotin measured after 30 mins by HTRF assay
Measurement: IC50 = 180.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.4, ALogP 1.16, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CCCC(C)O/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-RHJPCBELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: LWDHUYPVZPEUAM-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of rat Arg1 at pH 7.4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.03
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to human ALK5 by KdELECT assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccccc3)c2c1
InChIKey: JNHVPJQTAXBUHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.38, ALogP 3.94, HBA 5, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-TZIWHRDSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-BUZBWCNWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1
InChIKey: OYSPYZFYHUIBOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 469.7, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ncccc23)C(=O)N1O
InChIKey: AKXUZWMUYIYFBC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.33, ALogP 2.71, HBA 4, HBD 3, PSA 102.08, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
InChIKey: NLSSUSRERAMBTA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.56, ALogP 3.6, HBA 7, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COc1ccc(C(=O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-JAPCRPDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-YCRPNKLZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: VGMGHXKQJJEULT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.48, ALogP 4.87, HBA 5, HBD 1, PSA 67.47, QED 0.38
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase-domain using Biotin-Lyn-Substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QAMBUGZDXYEHNV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.63, ALogP 6.33, HBA 6, HBD 1, PSA 103.61, QED 0.18
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
InChIKey: JSSYKJQHXLSUCV-SFHLNBCPSA-N
Target: Transient receptor potential cation channel, subfamily V, member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: E9PU00
Assay: Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced increase in intracellular calcium level pretreated for 5 mins followed by thymol addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.38, ALogP 6.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-ROSOWXQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: DQMTUDZOBTYFRY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 67.47, QED 0.41
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIKey: JFSVDNNSGLCJII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP (10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).The reader provides a Software package (Reviewer) which converts the peak heights into % conversion by measuring both product and substrate peak and also allows selection of control well which represent 0% and 100% inhibition, respectively. The % inhibition of the compounds is calculated relative to the means of selected control wells. IC50s are determined by testing the compounds at a range of concentrations from 0.25 nM-100 μM. The % inhibitions at each concentration are then fitted to a 4 parameter logistic fit.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.58, ALogP 3.89, HBA 10, HBD 1, PSA 103.11, QED 0.43
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methyl-spiperone from recombinant human dopamine D2 receptor after 60 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
InChIKey: NLUXMQVEMDAZTJ-HYBUGGRVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.62, ALogP 4.65, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
InChIKey: UGFIPIXTQKVDIU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 786-O cell lysate using d4-nicotinamide as substrate preincubated for 1 hr followed by substrate and SAM addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.89, ALogP 5.16, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-MUPDXCHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: LQAGTZGPTKEOOY-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC(=O)O)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: IEKFVXRUVOKBHO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.51, ALogP 4.45, HBA 6, HBD 2, PSA 104.77, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIKey: XINQCOMOQIYWTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.42, ALogP 4.01, HBA 6, HBD 1, PSA 82.4, QED 0.44
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: QADQQWAJRDABQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63272
Assay: Inhibition of JAK3 in rat splenocytic T cells assessed as reduction in IL-2-induced cell proliferation after 72 hrs by MTS assay
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 366.43, ALogP 1.23, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIKey: QEBYISWYMFIXOZ-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 453.32, ALogP 3.87, HBA 5, HBD 2, PSA 101.41, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-MUPDXCHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: RHUMXXCHLQENCI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel, subfamily V, member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: E9PU00
Assay: Antagonist activity at rat TRPV3 expressed in HEK293 cells assessed as inhibition of thymol-induced increase in intracellular calcium level pretreated for 5 mins followed by thymol addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: VEWUPPDYQVYPFZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate pre-incubated for 30 min followed by substrate addition and measured for 1 hrs by fluorescence based analysis
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.57, ALogP 4.21, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): O=C(O)CCCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: YAPCPBJABJHWRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.49, ALogP 4.44, HBA 5, HBD 3, PSA 115.63, QED 0.21
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: FXMSIIWIRRECIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.4, ALogP 3.34, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RCZVLFRGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: JARVFDGWRKYKRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor/Metabotropic glutamate receptor 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human dopamine D2 receptor /mGluR5a (unknown origin) expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 930.28, ALogP 8.56, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: QCJFYACTZIVZBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.54, ALogP 4.24, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1
InChIKey: KXQCJKRTBLRMTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP (10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).The reader provides a Software package (Reviewer) which converts the peak heights into % conversion by measuring both product and substrate peak and also allows selection of control well which represent 0% and 100% inhibition, respectively. The % inhibition of the compounds is calculated relative to the means of selected control wells. IC50s are determined by testing the compounds at a range of concentrations from 0.25 nM-100 μM. The % inhibitions at each concentration are then fitted to a 4 parameter logistic fit.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.54, ALogP 4.26, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1cccs1
InChIKey: SREBZJHOYFAEAE-KIHHCIJBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.73, ALogP 5.77, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Br)c1
InChIKey: QZTBJCSOVXRYCX-YLJYHZDGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.43, ALogP 4.72, HBA 4, HBD 2, PSA 65.46, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: RGFGSHDWFCMDPT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.37, ALogP 3.33, HBA 4, HBD 2, PSA 78.33, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCOCC3)c2)n1
InChIKey: QESJLCKQPIPWOH-LEAFIULHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 2, PSA 95.75, QED 0.36
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1
InChIKey: YJXODXFHFQYURN-NTKDMRAZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 433.6, ALogP 4.83, HBA 4, HBD 2, PSA 65.46, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C2)[C@H](C)CCCC1(C)C
InChIKey: HMKNLZZEAWAZDQ-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium level by fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: SRAAZWOKIPPIDS-ZJSXRUAMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.65, ALogP 4.51, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): Br.NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: ZUVPMAPXNYGJQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): O=C1C2=C(C(=O)N1O)c1cn(c3ccccc13)CCCCCCn1cc2c2ccccc21
InChIKey: DSFLQDSPXCKHCF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.84, HBA 5, HBD 1, PSA 67.47, QED 0.32
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: SFSRFYDTGQPIJA-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cncn2)c1
InChIKey: NIHKLJCATASIRV-DENIHFKCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: PDSOAOWMGLWOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63272
Assay: Inhibition of JAK3 in rat splenocytic T cells assessed as reduction in IL-2-induced cell proliferation after 72 hrs by MTS assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.4, ALogP 1.16, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): N[C@@H](CSCCB(O)O)C(=O)O
InChIKey: OTJHLDXXJHAZTN-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human Arg1 at pH 8.5
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 193.03
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
InChIKey: MTDJGYWCNQTZLJ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding affinity to human ALK4 by KdELECT assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 434.5, ALogP 4.44, HBA 6, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccccc3)c2c1
InChIKey: JNHVPJQTAXBUHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.38, ALogP 3.94, HBA 5, HBD 1, PSA 69.87, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-TZIWHRDSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular calcium level pretreated for 5 mins followed by AITC addition by fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1
InChIKey: OYSPYZFYHUIBOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.53
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1cccs1
InChIKey: FKHCEPANSGYZPM-BJESRGMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 469.7, ALogP 5.38, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AWIONHVPTYTSHZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 4, PSA 116.76, QED 0.27