lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: RIIUYJZMROARCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 351.88, ALogP 5.38, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Clc1cccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1Cl
InChIKey: RCHAUSSKCBRXFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.33, ALogP 6.04, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c(Cl)c1
InChIKey: LINXAVYNSBROCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.33, ALogP 6.04, HBA 2, HBD 1, PSA 31.92, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: YWDVOTYHQWVPGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.45, ALogP 4.88, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCCCC4)c3)n2)c1
InChIKey: YANWTXKOZJQDSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.48, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.63
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2C
InChIKey: PDCRQOSNBYFZJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.87, ALogP 5.67, HBA 2, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)C
InChIKey: FAZOJHMTURPXLD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.89, ALogP 5.85, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: HUPZROPFBRSFDW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.93, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: VPGLREFJYMSJHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.98, ALogP 7.18, HBA 2, HBD 2, PSA 44.89, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)Cc1ccccc1
InChIKey: GQEDWCRZISUBTM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.99, ALogP 7.07, HBA 2, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-FKIZINRSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2C
InChIKey: YFJZCMOHVUUOJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expressed in baculovirus
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(O)C2(C)C
InChIKey: VWTXAIVZMCQYKU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.91, ALogP 5.64, HBA 2, HBD 3, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2=O
InChIKey: XFGMXCGGNWTDQZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.84, ALogP 5.57, HBA 2, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(C)(C)C2=O
InChIKey: JQKOMAQFUWNONV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.89, ALogP 6.21, HBA 2, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)[C@H]2C
InChIKey: YFJZCMOHVUUOJJ-YUNKPMOVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UCEVLQJFQXOAPM-BAHRQEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 2.33, HBA 9, HBD 1, PSA 135.13, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)[C@@H](N)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BYMGZZQEXWAHIJ-SYCSBVGDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.57, ALogP 2.96, HBA 9, HBD 1, PSA 135.13, QED 0.49
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)ccc21
InChIKey: OLZPYOIWNSDNMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.9, ALogP 4.02, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: JHZOJILVCGEIFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): CCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: HAPYOEZQKCQEPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.98, ALogP 5.06, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: LNDWTKJDTCDSMV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.01, ALogP 5.45, HBA 6, HBD 3, PSA 99.25, QED 0.36
Compound (SMILES): C#CCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: AWKVKBJHESFTRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.95, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: FVAJHBVTGUIFMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 464.96, ALogP 4.99, HBA 6, HBD 4, PSA 108.04, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: YRFQWNJZGSTUOR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIKey: CXVYNVKRAHOLMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 499.4, ALogP 5.64, HBA 6, HBD 4, PSA 108.04, QED 0.36
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: MIXZFFBSISECDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIKey: YJFOJLPHZMITIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 454.89, ALogP 4.39, HBA 6, HBD 4, PSA 108.04, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3)ncc1Cl
InChIKey: FKQKYQTXERTEMM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 512.97, ALogP 4.43, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl
InChIKey: IMUUEXXPJMRNER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.95, ALogP 5.13, HBA 6, HBD 4, PSA 108.04, QED 0.4
Compound (SMILES): CCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: KHBUKOVUBUJCGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511, ALogP 5.54, HBA 6, HBD 3, PSA 99.25, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)C)C(=O)CCC3(C)C)ncc1Cl
InChIKey: FUGPVNRCNPSEKE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.03, ALogP 5.93, HBA 6, HBD 3, PSA 99.25, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CCOC)C(=O)CCC3(C)C)ncc1Cl
InChIKey: PRRFEHPXFCRKNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.03, ALogP 5.17, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): N#Cc1cc2c(N)c3c(nc2nc1Cl)CCN(Cc1ccccc1)C3
InChIKey: AJSOITFEAIHORD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.82, ALogP 3.3, HBA 5, HBD 1, PSA 78.83, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NS(=O)(=O)c2ccccc2)cc(/C(C)=N/NC(=N)N)c1
InChIKey: BHYNYZPTCPONLZ-ASIDMNOUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 429.51, ALogP 0.9, HBA 6, HBD 7, PSA 194.69, QED 0.19
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(NC(=O)CCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: ROHYSSYNQCICAA-AGGYBRLQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.49, ALogP -0.7, HBA 6, HBD 10, PSA 239.52, QED 0.11
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O
InChIKey: CBGDCCSHOGQUSW-MDWZMJQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QBWLTDPVSJCLIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538, ALogP 7.92, HBA 2, HBD 1, PSA 23.47, QED 0.23
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SGUZNMAAJVIZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.99, ALogP 7.25, HBA 2, HBD 1, PSA 23.47, QED 0.38
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: KWNYPHGYOPXYPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.45, ALogP 3.44, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIKey: MIDALIZEHITHJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Nc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1
InChIKey: CBLQQYHSQLWVKU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.47, ALogP 3.03, HBA 4, HBD 1, PSA 62.46, QED 0.55
Compound (SMILES): O=C(c1cccc(C#CCc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: JYRNMJXVVCDCKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 381.48, ALogP 3.64, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): O=C(c1cccc(C#Cc2ccccn2)c1)N1CCN(c2ccccn2)CC1
InChIKey: SKRSKXWMVPWLPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2cnccn2)CC1
InChIKey: OQNZUNDEYWFXBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccc(C#Cc4ccccc4)c3)CC2)nc1
InChIKey: OFKCBURILPWBLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.48, ALogP 3.75, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIKey: OGWQBBWUAWYTIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.48, ALogP 3.45, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1ccccc1
InChIKey: ZTUZNTGLBQIDLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 398.47, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1
InChIKey: WYSHVNGFEMIGST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.51, ALogP 3.76, HBA 4, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
InChIKey: GRKAFAIQXCQNBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.47, ALogP 3.15, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1
InChIKey: MTJPYUMSXZZZOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 432.91, ALogP 3.5, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1
InChIKey: IHELWHOGIXQUBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.47, ALogP 2.85, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1cccc(C)n1
InChIKey: CFASCWUCSYDJAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.49, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1
InChIKey: RCQGDNPNQINBIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.5, ALogP 2.91, HBA 6, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1
InChIKey: MHQMOOAYDCKINC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 412.49, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(OCC(=O)Nc2cc(/C(C)=N\NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N\NC(=N)N)c1
InChIKey: FQWHOKUCULRZGP-ZRJVZSFSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 619.7, ALogP -0.47, HBA 10, HBD 13, PSA 335.37, QED 0.08
Compound (SMILES): c1cc(-c2cnc3[nH]ccc3c2)ccn1
InChIKey: DIISUKSMCVCTCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Nc1ncnc2sc(-c3ccncc3)nc12
InChIKey: CXVHESBKNGKION-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 229.27, ALogP 1.73, HBA 6, HBD 1, PSA 77.58, QED 0.69
Compound (SMILES): Oc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PUSDKWRYIDOGQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 212.21, ALogP 2.6, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): Nc1nc2nc(-c3ccncc3)ccn2n1
InChIKey: JQNAIAJHHOQJNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZCTHPTXYNUMPGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): O=c1[nH]cnc2cc(N3CCOCC3)ccc12
InChIKey: NBTYLMFLZWTFJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 231.25, ALogP 0.76, HBA 4, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): c1cc(N2CCOCC2)c2cn[nH]c2n1
InChIKey: PQNSEPUCIJQTJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 204.23, ALogP 0.79, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1nc(N2CCOCC2)sc1C(=O)O
InChIKey: IGJJRJBRRJIZBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 228.27, ALogP 0.99, HBA 5, HBD 1, PSA 62.66, QED 0.82
Compound (SMILES): Nc1ncnc2nc(N3CCOCC3)ncc12
InChIKey: NVTQTWYSTVDQFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.25, ALogP -0.16, HBA 7, HBD 1, PSA 90.05, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: CBBGVZCNBLEQID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): Nc1nc2cc(-c3ccncc3)ccc2s1
InChIKey: DLDFPMAJUXWLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccc(O)c3)cc2s1
InChIKey: RHVQMWASYJPMIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): Nc1nonc1-c1noc(Cc2cccs2)n1
InChIKey: ALUQENFNJJUZKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 249.25, ALogP 1.35, HBA 8, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: WNIRIUAQGASKHI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 YU2 gp120 S375A mutant binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 355.84, ALogP 2.84, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC1(C)CC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: TZZOFPHGIHSRTP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 369.87, ALogP 3.09, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CN1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C
InChIKey: BDBJXDJHRQCGDD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 369.87, ALogP 3.19, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CN1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: SSJFLLNTEFSBLB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.76, ALogP 1.63, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: ZTILLYQNELJAQH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC(C)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: VNFDAVSUZMVSCP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(NCC1CCNCC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: HXPQTFCNAOXICX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.76, ALogP 1.53, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: YPIQYVOKJYHFPR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.79, ALogP 1.88, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: LODNRFGGKLOIPX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.81, ALogP 2.27, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)O1
InChIKey: AXOOAYBWBNKSBJ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.83, ALogP 3.27, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)[N+]1(C)[O-]
InChIKey: DNJQCBFBABSUGD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.87, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.47
Compound (SMILES): CCCN1CCCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: VJANRDVJTYOXQP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN1CCCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: OFQJWOKJPZUTHX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.76, ALogP 1.63, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CN1CCCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: HBSBGNKQMHHJOE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.79, ALogP 1.88, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: HMNKRXBHSQMFBU-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.92, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)c(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: BTTMVKPFWSRLTA-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.37, ALogP 5.75, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: CMCWSTGGSPSOCO-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 434.92, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: MYBAXLRWSSWELQ-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.47, ALogP 4.58, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: NWGQTCGHEGCTHV-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 468.48, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: CFOAEZFHQAAHLX-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(OC(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: DRZZVDRNFJKRTL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 484.47, ALogP 5.34, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: WZKIYFGTKZELEI-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.49, ALogP 4.31, HBA 4, HBD 2, PSA 93.43, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: RGSCLDCNFKGSGO-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.58, ALogP 6.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cc(Br)cc(Br)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: IPBLMCOCQXORPP-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.27, ALogP 5.96, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIKey: JPZOWWXXFWKUHT-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 513.82, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(N)=O)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: GRILWJKCWPYXRU-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.5, ALogP 3.54, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccnc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: YLOMCTJFMDCDTL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 401.47, ALogP 3.83, HBA 4, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(C)(C)C)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: QZFHXHKGIXDUTO-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.59, ALogP 5.74, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCc3cccc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)cc1
InChIKey: OQEPHLRXPBNOGJ-SFHVURJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.51, ALogP 4.75, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIKey: RGMPYKXUSAPTPK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 547.37, ALogP 6.22, HBA 3, HBD 2, PSA 69.64, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(N)=O)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: WWTFBDVIQLCYAL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.5, ALogP 3.54, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C#N)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: GANVCUYCBMCPIX-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 425.49, ALogP 4.31, HBA 4, HBD 2, PSA 93.43, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(-c2nn[nH]n2)cc1
InChIKey: DIYWIQWQEJPXAR-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 492.51, ALogP 4.94, HBA 5, HBD 2, PSA 86.8, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: TYLLPEYPUNWQOQ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.92, ALogP 6.11, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: KUCXVWMJDTUHKY-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.47, ALogP 6.48, HBA 3, HBD 2, PSA 69.64, QED 0.35