lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: MJVMQLBPBQQMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.92, ALogP 4.54, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccc(F)c1
InChIKey: ZIDQBSOXRCGTOJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 331.37, ALogP 2.73, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)NNc2ccccc2)C1.Cl
InChIKey: ABRBJQDNPRYABU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.4, ALogP 2.08, HBA 5, HBD 3, PSA 70.39, QED 0.76
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1c(Cl)nc3sccn13)C(C)=C(C)C2
InChIKey: OYCSAKPQXKWSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.92, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): Nc1cccc(NC(=O)c2cc(Sc3ccccn3)c(F)cc2N)c1
InChIKey: HWRSFSUILBZZTM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.41, ALogP 3.79, HBA 5, HBD 3, PSA 94.03, QED 0.62
Compound (SMILES): Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(N)c3)c(N)cc2F)n1
InChIKey: RGNCUFIRDIKOLE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 383.45, ALogP 3.8, HBA 6, HBD 3, PSA 106.92, QED 0.47
Compound (SMILES): Cn1ccnc1Sc1cc(NC(=O)c2cccc(N)c2)c(N)cc1F
InChIKey: QSTXXGGNWWTITD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.41, ALogP 3.13, HBA 6, HBD 3, PSA 98.96, QED 0.62
Compound (SMILES): N#Cc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIKey: NDZKUGVKYIIEDU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.39, ALogP 2.46, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Clc1c(Cl)c(I)c2[nH]cnc2c1I
InChIKey: ZFDMUZOTOFPBPI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of human wild type CK2alpha by Dixon plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.82, ALogP 4.08, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C)C2
InChIKey: BLLSMPCWRPCBDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 240.33, ALogP 1.49, HBA 5, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3F)CC2)cc1OC
InChIKey: KSKFCSUNSBSRNS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.42, ALogP 2.74, HBA 5, HBD 1, PSA 54.04, QED 0.82
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2cccc(CN)c2)c(N)cc1F
InChIKey: DCAUACBDISSENL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 3, HBA 6, HBD 3, PSA 98.96, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(OC)c3)c2)c1
InChIKey: KSLPIXQLWACJBY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine ELISA
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): Cl.NC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: ULAMPFMNAOAIOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.39, ALogP 1.99, HBA 4, HBD 2, PSA 72.35, QED 0.91
Compound (SMILES): Cc1nc2c(I)c(Cl)c(Cl)c(I)c2[nH]1
InChIKey: DCUIEJOZIYFYQE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of human wild type CK2alpha by Dixon plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.85, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIKey: XSXVOVXVHBSSSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.42, ALogP 2.8, HBA 6, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C2
InChIKey: RTFPNWRHJSIKEJ-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.6, ALogP 3.53, HBA 7, HBD 2, PSA 110.96, QED 0.62
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F
InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 349.42, ALogP 3, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): Nc1cc(F)c(Sc2nccs2)cc1C(=O)Nc1cccc(F)c1
InChIKey: OALJKOSDGYTPHR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 363.41, ALogP 4.41, HBA 5, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C)C2
InChIKey: AHYKJBMMFFRXTG-GOSISDBHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 522.07, ALogP 4.52, HBA 7, HBD 1, PSA 102.17, QED 0.56
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C2
InChIKey: YSZYHLUCQBRKIH-LJAQVGFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 671.88, ALogP 7.01, HBA 8, HBD 2, PSA 110.96, QED 0.14
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCNC2.Cl
InChIKey: NCNFMIKZZABNJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 226.3, ALogP 1.15, HBA 5, HBD 2, PSA 64.35, QED 0.74
Compound (SMILES): CN1CCc2c(sc(N)c2C(N)=O)C1.Cl
InChIKey: YSKMJLPTHJVVSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.29, ALogP 0.42, HBA 4, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): N#Cc1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: BWNBNBHFRHCKTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.37, ALogP 2.76, HBA 4, HBD 1, PSA 53.05, QED 0.91
Compound (SMILES): CN1CCc2c(sc(N)c2C#N)C1
InChIKey: WVPOJZUKIIRHOQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 193.28, ALogP 1.19, HBA 4, HBD 1, PSA 53.05, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIKey: HFWVFBQVIXKINU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.37, ALogP 2.5, HBA 5, HBD 1, PSA 79.35, QED 0.79
Compound (SMILES): Nc1cccc(NC(=O)c2cc(Sc3nccs3)c(F)cc2N)c1
InChIKey: ZPARWIDTZKAAJE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.44, ALogP 3.85, HBA 6, HBD 3, PSA 94.03, QED 0.61
Compound (SMILES): Nc1cc(F)c(Sc2nccs2)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: UOIVGVJLRGHARL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.42, ALogP 5.29, HBA 5, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cc1csc(Sc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)cc2F)n1
InChIKey: USQFJNMFKWYQHU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 427.45, ALogP 5.6, HBA 5, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): Nc1cc(F)c(Sc2nncs2)cc1C(=O)Nc1cccc(F)c1
InChIKey: FVKVMVBCHSSQQC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.4, ALogP 3.8, HBA 6, HBD 2, PSA 80.9, QED 0.69
Compound (SMILES): Nc1cc(F)c(Sc2ccccn2)cc1C(=O)Nc1cccc(F)c1
InChIKey: RNALGCCOARIWOM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.39, ALogP 4.35, HBA 4, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2
InChIKey: ZRXXYMHDTWZEPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.37, ALogP 2.59, HBA 4, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: YNNBGBZGUCLCAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.36, ALogP 2.32, HBA 5, HBD 2, PSA 92.86, QED 0.83
Compound (SMILES): O=C(O)CSc1nc2c(I)c(I)c(I)c(I)c2[nH]1
InChIKey: NQFHSOACYZWLOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 711.83, ALogP 4.16, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): O=C(O)Cn1cnc2c(I)c(I)c(I)c(I)c21
InChIKey: SMEROVWVAAPMQO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 679.76, ALogP 3.54, HBA 3, HBD 1, PSA 55.12, QED 0.3
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): Nc1cc(F)c(Sc2nc3ccccc3o2)cc1C(=O)Nc1cccc(F)c1
InChIKey: RRTMFPIQILAZSW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 397.41, ALogP 5.09, HBA 5, HBD 2, PSA 81.15, QED 0.47
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): Oc1c(CN2CCCCC2)ccc2cccnc12
InChIKey: WXMFPLZGDXLEMN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2049 nM (pChEMBL 5.688000202178955)
Descriptors: MW 242.32, ALogP 2.93, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): Cc1csc(Sc2cc(C(=O)Nc3cccc(N)c3)c(N)cc2F)n1
InChIKey: ACFYHPCMPGGQEQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.47, ALogP 4.16, HBA 6, HBD 3, PSA 94.03, QED 0.6
Compound (SMILES): Nc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1
InChIKey: LLUKTNJXQSOHED-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 361.43, ALogP 3.25, HBA 7, HBD 3, PSA 106.92, QED 0.62
Compound (SMILES): Nc1cc(F)c(Sc2nncs2)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: IISYFRWMOBWLGT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.41, ALogP 4.68, HBA 6, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cl.Nc1sc2c(c1C(=O)NCc1ccccc1)CCN(Cc1ccccc1)C2
InChIKey: ZJDLQULVJMKNIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 377.51, ALogP 3.82, HBA 4, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): Cl.Nc1sc2c(c1C(=O)NCc1cccc(Cl)c1)CCN(Cc1ccccc1)C2
InChIKey: BBZCJERREJDHLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.96, ALogP 4.47, HBA 4, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc(Sc3nccs3)c(F)cc2N)c1
InChIKey: GOESVORNUJNWLR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.43, ALogP 4.14, HBA 6, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1csc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1
InChIKey: OAPPQZGLCLDLDY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.46, ALogP 4.45, HBA 6, HBD 2, PSA 91.8, QED 0.65
Compound (SMILES): S=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: GYVCACUYQFXPLN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human wild type CK2alpha
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.79, ALogP 5.28, HBA 1, HBD 2, PSA 31.58, QED 0.31
Compound (SMILES): Cl.Nc1sc2c(c1C(=O)NCc1cccc(C(F)(F)F)c1)CCN(Cc1ccccc1)C2
InChIKey: PRKHYSKRZQQGHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 445.51, ALogP 4.84, HBA 4, HBD 2, PSA 58.36, QED 0.59
Compound (SMILES): Cl.NNC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PSNYEICOMGQRBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.4, ALogP 1.49, HBA 5, HBD 3, PSA 84.38, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(C(F)(F)F)cc1
InChIKey: PFLIRHXUMIYWRK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.95, ALogP 3.4, HBA 6, HBD 2, PSA 75.5, QED 0.68
Compound (SMILES): N#Cc1cccc(NC(=O)c2cc(Sc3nncs3)c(F)cc2N)c1
InChIKey: IRBIWYIYRJRFAC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.42, ALogP 3.53, HBA 7, HBD 2, PSA 104.69, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)cc1OC
InChIKey: JDJOBLZBWCAIQN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cl.Nc1sc2c(c1C(=O)NNc1ccccc1)CCN(Cc1ccccc1)C2
InChIKey: CGQINUOLFRTLCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.5, ALogP 3.65, HBA 5, HBD 3, PSA 70.39, QED 0.59
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)NCc2ccccc2)C1.Cl
InChIKey: ATKFWKYHWVDWLO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.42, ALogP 2.25, HBA 4, HBD 2, PSA 58.36, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(C(F)(F)F)cc1
InChIKey: PFLIRHXUMIYWRK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCCC2)ccc2[nH]ccc12
InChIKey: QPOFNLCOWXWKRN-XVNBXDOJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.52, ALogP 5.38, HBA 4, HBD 2, PSA 67.74, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCCCC2)ccc2[nH]ccc12
InChIKey: KIAJUGUFTMKTNB-XBXARRHUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.54, ALogP 5.77, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-BFJGLSHQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC(N)C2)ccc2[nH]ccc12
InChIKey: NDPCMXFATSKLHE-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.48, ALogP 3.53, HBA 5, HBD 3, PSA 93.76, QED 0.62
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4o3)sc2C1
InChIKey: PGHUVZYEMDTBOA-VDZJLULYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 544.08, ALogP 3.32, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3nc4cc(Cl)ccc4s3)sc2C1
InChIKey: ZTOIPRGDUQHISA-JLJPHGGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 561.13, ALogP 3.18, HBA 8, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): C[C@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-OAINAWNSSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-RWDYHCJXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-HHDYSPPTSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCOCC2)ccc2[nH]ccc12
InChIKey: MWKQDYOZWRAWMS-NSCUHMNNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 373.46, ALogP 3.83, HBA 5, HBD 2, PSA 76.97, QED 0.71
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCOCC2)ccc2[nH]ccc12
InChIKey: UZHPHLWTNWZGRX-DUXPYHPUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.49, ALogP 4.22, HBA 5, HBD 2, PSA 76.97, QED 0.66
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: DNZGKSANTHABGF-NLJSWGTCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](N)C2)ccc2[nH]ccc12
InChIKey: DNZGKSANTHABGF-GVTIMSHASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.6
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(F)ccc4[nH]3)sc2C1
InChIKey: MFXVEJMJXBUBJG-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.64, ALogP 2.54, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCOCC2)ccc2[nH]ccc12
InChIKey: XHHYVFRQYUOODP-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.51, ALogP 4.61, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: KADSBMDSVAYXRE-ONEGZZNKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.5, ALogP 3.75, HBA 5, HBD 2, PSA 70.98, QED 0.7
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3nc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: ULJORWGWMSQAAC-QANKJYHBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 544.08, ALogP 2.45, HBA 7, HBD 3, PSA 123.32, QED 0.45
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4cc(Br)ccc4[nH]3)sc2C1
InChIKey: XWNNEAYWKBHARN-ADLFWFRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by microplate spectrophotometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 587.54, ALogP 3.16, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): CCOc1ccccc1CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DOCPYPKAVNLEHJ-IMIIHFCZSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 646.51, ALogP 3.09, HBA 10, HBD 4, PSA 134.42, QED 0.2
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: COOZRRUJSWPFHC-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 400.53, ALogP 4.14, HBA 5, HBD 2, PSA 70.98, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCN(C)CC2)ccc2[nH]ccc12
InChIKey: LBDMJMNVJZNONC-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 414.56, ALogP 4.53, HBA 5, HBD 2, PSA 70.98, QED 0.56
Compound (SMILES): CCS(=O)(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: WGNCBVWINIDEOT-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.65, ALogP 4.29, HBA 6, HBD 3, PSA 113.91, QED 0.41
Compound (SMILES): CC(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
InChIKey: KEBDGBLZUWTDQL-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.54, ALogP 4.05, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FYTVXEJOTPDERA-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 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 616.49, ALogP 2.74, HBA 9, HBD 4, PSA 125.19, QED 0.22
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RUMZCEJBPUFPRS-YRIIQKNPSA-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 678.56, ALogP 4.28, HBA 9, HBD 4, PSA 125.19, QED 0.18
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2Sc2ccc(F)cc2)O1
InChIKey: MZZUIPBEYLQBNB-PQGVJJGYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 435.52, ALogP 5.48, HBA 5, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)n(-c2ccc(-c3ccccc3)cc2)c2ccc(O)cc12
InChIKey: AQLIJDZJAUVNPS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 481.98, ALogP 7.42, HBA 4, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12
InChIKey: NEBLJCMPKZILIG-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.68, ALogP 4.68, HBA 6, HBD 3, PSA 113.91, QED 0.39
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(OC(=O)C(C)(C)C)CC2)ccc2[nH]ccc12
InChIKey: OVELCOBTBDZAMT-FNORWQNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.62, ALogP 5.01, HBA 7, HBD 2, PSA 97.28, QED 0.48
Compound (SMILES): COc1ccc2nc(C3CC3)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(Sc3ccc(F)cc3)c2c1
InChIKey: ACWKFPLYGSQYHM-LVJUENIKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 465.55, ALogP 5.49, HBA 6, HBD 1, PSA 68.65, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCNCC2)ccc2[nH]ccc12
InChIKey: IFLKFPIAJMOXTG-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 400.53, ALogP 4.19, HBA 5, HBD 3, PSA 79.77, QED 0.52
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: XUDDPIKSCLCQKJ-NSCUHMNNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.5, ALogP 3.92, HBA 5, HBD 3, PSA 93.76, QED 0.62