lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: KPRLSDQQGNENQJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1
InChIKey: MYXJOIPCBNSUJF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: LJYLMJCEAKXMGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.33, ALogP 6.36, HBA 4, HBD 0, PSA 50.84, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: XXXVGJXTPLVWOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.93, ALogP 5.85, HBA 5, HBD 0, PSA 60.07, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: HMNKAAULLTXGJW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): COc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIKey: HRJYJLGVTFNBBO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.6, ALogP 3.07, HBA 8, HBD 2, PSA 126.77, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1
InChIKey: GRFCAFHOPPJPCO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 448.35, ALogP 6.49, HBA 4, HBD 0, PSA 50.84, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3c2OCO3)cc1
InChIKey: KUKOQVKXENRBFD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): N#Cc1ccc(Cn2cncc2CNCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: SSDLNWPTNYTTQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 453.55, ALogP 5.78, HBA 5, HBD 1, PSA 77.43, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: LPRQPDYLUKISNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492, ALogP 5.24, HBA 6, HBD 0, PSA 84.98, QED 0.34
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: LKWFZRZHGQMDEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2cccc(Cl)c2)c1
InChIKey: LFWOYECGWXQDAT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUPPXHWHRPUCIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.53, ALogP 5.02, HBA 6, HBD 1, PSA 103.73, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: JEFGVHRSOIKILD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1
InChIKey: IGYNXVNTBCJLMY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C
InChIKey: SLTNNJBBASOAGZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.53, ALogP 5.68, HBA 5, HBD 0, PSA 74.63, QED 0.38
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MREWDDFZIOFBSH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 473.36, ALogP 6.37, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc(Cl)c2)c(-c2cccc(Cl)c2)c1
InChIKey: ZKGMOWKLQHTNAR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.46, ALogP 8.03, HBA 5, HBD 0, PSA 74.63, QED 0.2
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GQYPRGGNCKGHIV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 568.59, ALogP 6.18, HBA 9, HBD 0, PSA 111.55, QED 0.22
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ROAIJQUDYCHYLP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 574.64, ALogP 7.61, HBA 7, HBD 0, PSA 93.09, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1
InChIKey: ATSGTJJGLIGHTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): CC1=C(Br)C=C(C#N)C(=O)C1Cn1cncc1COCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2
InChIKey: REKOQYFDMOSCNQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.4, ALogP 5.19, HBA 8, HBD 0, PSA 110.16, QED 0.39
Compound (SMILES): Clc1ccc(C2CC3CCC2NC3)cn1
InChIKey: JZQKWOHBHFFOKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 222.72, ALogP 2.59, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1ccc(C2CC3CCC2CN3)cn1
InChIKey: VFQOGPACCHRZIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]- cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 222.72, ALogP 2.59, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc(C2CCC3CCC2N3)cn1
InChIKey: OPJHXZMPMOOVSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1ccc(C2CC3CNC32)cn1
InChIKey: WASSGTQTHYJCME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 194.66, ALogP 1.81, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Clc1ccc(C2CC3NCC32)cn1
InChIKey: UMECXVPVGNYXDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 194.66, ALogP 1.81, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccn1
InChIKey: DCNFOZPTCDBWRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.42, ALogP 3.43, HBA 4, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCC1
InChIKey: GSXJNCOIBLABDQ-SQFISAMPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.8, ALogP 3.26, HBA 4, HBD 0, PSA 30.18, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCC1
InChIKey: HUNFMZVRUGWIOD-PEZBUJJGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 293.82, ALogP 3.65, HBA 4, HBD 0, PSA 30.18, QED 0.83
Compound (SMILES): Cn1nc(-c2cccc(O)c2)s/c1=N\C1CCCCC1
InChIKey: IVBQQHWJIIFRAO-NXVVXOECSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 22170 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1
InChIKey: OCTQSGGVEFSDOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.38, ALogP 3.61, HBA 2, HBD 1, PSA 49.93, QED 0.8
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: GKIOHUBKQAKOEV-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 292.67, ALogP 2.83, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)NCCN(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: FCHGZKUNZPQIBE-OFNKIYASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 562.14, ALogP 3.36, HBA 6, HBD 2, PSA 94.22, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1cc(F)ccc1F
InChIKey: HHMZCPXVXBWKDD-RTBURBONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 373.45, ALogP 2.27, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: GXFBUNKCUVSLDI-KJXXECKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3574.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: CPQPLZVSFUUEDQ-YNEQKPLGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 3579.93
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNC2CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ICRJCGLBFZCEKH-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.15, ALogP 3.68, HBA 5, HBD 3, PSA 76.71, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNC2CCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NAWJMOMXCKISGL-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 600.21, ALogP 4.46, HBA 5, HBD 3, PSA 76.71, QED 0.34
Compound (SMILES): Cc1cc(-c2nn(C)/c(=N/C3CCCCC3)s2)ccc1C(N)=O
InChIKey: ABNOHYZWJQIMFA-ZPHPHTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.46, ALogP 2.79, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidyl peptidase IV in Caco-2 cell assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)cc1F
InChIKey: VEVRJRJDJAXXNT-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 56050 nM (pChEMBL 4.25)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1ccccc1Oc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: ZXSHUUVACBVHFP-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1cscn1)Cc1ccccc1F
InChIKey: SVPIOYVXVPKAGM-GDBMZVCRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 1.59, HBA 5, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1cccnc1)Cc1ccccc1F
InChIKey: LNHRGTXACIDDCN-QZTJIDSGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 1.52, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Cc1cccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: YEBHJCQWJHLMTP-IEBWSBKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1
InChIKey: FLXYEGPJLCNQPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.4, ALogP 4.25, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): Cn1nc(-c2cccc(C(N)=O)c2)s/c1=N\C1CCCCC1
InChIKey: WDUPXXTYSQUFPJ-VLGSPTGOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): Cn1nc(-c2cccc(C(=O)O)c2)s/c1=N\C1CCCCC1
InChIKey: FBFDHLUQTUXBAH-MSUUIHNZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3.08, HBA 5, HBD 1, PSA 67.48, QED 0.95
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C#N)[nH]c2c1
InChIKey: XAOIOAYWZAVEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.4, ALogP 3.87, HBA 4, HBD 1, PSA 73.72, QED 0.77
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1
InChIKey: JMCCOEJBVQAXPU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 310.78, ALogP 3.01, HBA 3, HBD 3, PSA 70.59, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)o2)cc1
InChIKey: XLGFKEGWQLHSTR-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 314.34, ALogP 3.47, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CO[C@@H]1C[C@@H](C(=S)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: WWKGZIXZPOXUJL-RDGATRHJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 604.24, ALogP 4.65, HBA 6, HBD 1, PSA 68.36, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: QAGFIGGUESYAIG-UHSQPCAPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 642.27, ALogP 5.16, HBA 6, HBD 1, PSA 85.43, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc(Cl)c3c2C2(CCCCC2)NC(=O)N3)o1
InChIKey: LRJDXDRKLRBINJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 418.88, ALogP 4.98, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: DLIFOYWFFOECPC-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.67, ALogP 2.83, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: YOCJHOMIMBDYRE-LCFZGWJQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3593.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: BAARKANKGTWWRS-OJYXVWHPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 3635.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: HDVVNHKZPXWXAS-PAWNKOFTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3594
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: VMKQGJUFNNAAPJ-ULLIZGOKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Effective concentration against human GLP1 receptor expressed in CHO cells
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 3593.96
Compound (SMILES): CC(C)/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: DKYWZPJMHKCOHC-OWBHPGMISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 267.79, ALogP 3.11, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): CCC/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: WVJMWSNMVJLMTK-OWBHPGMISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.79, ALogP 3.11, HBA 4, HBD 0, PSA 30.18, QED 0.84
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: JSJGEFGEFQKFQY-ZCXUNETKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): Cn1nc(-c2ccc(S(N)(=O)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: OFEHNIXMCHRJCA-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.49, ALogP 2.03, HBA 6, HBD 1, PSA 90.34, QED 0.92
Compound (SMILES): Cn1nc(-c2ccc(N)cc2)s/c1=N\C1CCCCC1
InChIKey: GPXKFJSQIAPXSL-ICFOKQHNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 25750 nM (pChEMBL 4.590000152587891)
Descriptors: MW 288.42, ALogP 2.96, HBA 5, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.44, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)CC1
InChIKey: IOOCNUDRIJJIAZ-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 574.22, ALogP 5.02, HBA 5, HBD 1, PSA 59.13, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: RAMPXBCEBDAPGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.38, ALogP 3.67, HBA 4, HBD 1, PSA 78.62, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: HMLIQWYFUWNFED-ZPHPHTNESA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.46, ALogP 3.34, HBA 5, HBD 1, PSA 59.28, QED 0.94
Compound (SMILES): Cc1cccc(C)c1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: SGQACAXGGCVZOS-TZIWHRDSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)o1
InChIKey: XYHPLPFTLHGQMS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 258.23, ALogP 2.17, HBA 4, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: BRJCMPKFINKGJD-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 48510 nM (pChEMBL 4.309999942779541)
Descriptors: MW 319.26, ALogP 2.79, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F
InChIKey: INUDFZPOCPXRIM-SECBINFHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.34, ALogP 1.9, HBA 3, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: QIQKWBMHNYJKBE-IAGOWNOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 391.44, ALogP 2.41, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCc2ccco2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JPVZHIOIJQFRBB-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 612.17, ALogP 4.31, HBA 6, HBD 3, PSA 89.85, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: TXSUTEHZKIBGJG-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccc(F)c2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: CZFWSGDEYZMQOV-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccc(F)cc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PSXOZKLCEKKWIU-VSJLXWSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): COc1ccc(CCNC(C)COc2c(C)cccc2C)cc1OC
InChIKey: MXFHZPNMOBHODH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.47, ALogP 3.92, HBA 4, HBD 1, PSA 39.72, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: YMNRYTSZOBEQFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.42, ALogP 3.79, HBA 5, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C(N)=O)[nH]c2c1
InChIKey: VXWGLTPHZVFVSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.41, ALogP 3.1, HBA 4, HBD 2, PSA 93.02, QED 0.73
Compound (SMILES): N#CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: PSOBALBMMYVCLY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 305.77, ALogP 3.54, HBA 3, HBD 2, PSA 74.15, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MIBIFNGSEXRTSC-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonistic activity against human Melanocortin 3 receptor
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 882.29, ALogP 3.55, HBA 6, HBD 9, PSA 237.18, QED 0.01
Compound (SMILES): Cn1nc(-c2ccc(C(=O)O)cc2)s/c1=N\C1CCCCC1
InChIKey: MLQLLPVQUQSOGV-MSUUIHNZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 32250 nM (pChEMBL 4.489999771118164)
Descriptors: MW 317.41, ALogP 3.08, HBA 5, HBD 1, PSA 67.48, QED 0.95
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: VWNGPDZHHGXWPW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.38, ALogP 5.14, HBA 7, HBD 0, PSA 96.63, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(S(C)(=O)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: RQDOCFUCSDZXNR-MSUUIHNZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.5, ALogP 2.79, HBA 6, HBD 0, PSA 64.32, QED 0.85
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: XQGKEIYUUUKXAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): COc1c(O)cc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1O
InChIKey: UZDBDDOQDGKSBO-MSUUIHNZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.43, ALogP 2.8, HBA 7, HBD 2, PSA 79.87, QED 0.9
Compound (SMILES): Cn1nc(-c2ccc(O)cc2)s/c1=N\C1CCCCC1
InChIKey: OCYJXEDMSKZPBY-NXVVXOECSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)ccc1F
InChIKey: UJJVBGYGDMZKMQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccc(F)cc1)Cc1ccccc1F
InChIKey: QHLCAZPXWSTOHD-RTBURBONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.45, ALogP 2.27, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)o2)cc1
InChIKey: YGRZOALMXDUDIZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.28, ALogP 2.57, HBA 5, HBD 1, PSA 93.81, QED 0.48
Compound (SMILES): O=C(O)C(=O)CC(=O)c1c(Cl)cccc1Cl
InChIKey: JNJNEAZUJSUZGZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: YSLYGNKZBSKTIF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.25, ALogP 3.96, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: ZKJVCUXZMYKTLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.27, ALogP 3.58, HBA 4, HBD 2, PSA 77.39, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCN(C)CCCP(=O)(O)O
InChIKey: GHGMOTNOPRPKKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.5, ALogP 5.19, HBA 2, HBD 2, PSA 60.77, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC1CCCN1CCCP(=O)(O)O
InChIKey: KZVBKYTVBGVQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@@H](N)Cc3ccccc3F)C(Cc3ccccc3)C2)c1
InChIKey: GBBBKJDYCNYZCS-BXXZMZEQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 581.71, ALogP 2.85, HBA 6, HBD 3, PSA 124.84, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1
InChIKey: PUKARVRQDSPFPB-ZEQKJWHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline peptidase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 599.7, ALogP 2.99, HBA 6, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): CCC(=O)c1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: AVFDXNWSUAKMFB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.3, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=Cc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: QQGSJJXMDWGELG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.24, ALogP 3.32, HBA 4, HBD 2, PSA 70.67, QED 0.69