lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: QMELMBBBYASANY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 400.48, ALogP 4.96, HBA 5, HBD 4, PSA 84.41, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CN5CCCCC5)nc4)n[nH]3)cc2)c(O)c1
InChIKey: IGJLHXDDOCFAPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.54, ALogP 5.28, HBA 6, HBD 4, PSA 97.3, QED 0.33
Compound (SMILES): CCC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cn1
InChIKey: TUWIBANTVSJOCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.52, ALogP 5.18, HBA 6, HBD 5, PSA 106.09, QED 0.26
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1
InChIKey: OFJFSIZAKNEZOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 427.51, ALogP 4.79, HBA 6, HBD 5, PSA 106.09, QED 0.28
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12
InChIKey: MWCZKKARWNYYQC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.41, ALogP 3.87, HBA 6, HBD 3, PSA 109, QED 0.57
Compound (SMILES): COc1cccc2c1NC(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)=NS2(=O)=O
InChIKey: IMGKGCLIXCCEBR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 462.49, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-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 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: XWZHIFXGDVIKDU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  60470 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 345.38, ALogP 3.54, HBA 5, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: QQUWFXMXRVAVCX-XDHOZWIPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1cccc2c1NC(c1c(O)c3cccnc3n(CCC(C)C)c1=O)=NS2(=O)=O
InChIKey: PIAXGPDMUPORDF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 442.5, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.62
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: WLGGQPLTGMHHHW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.5, ALogP 2.72, HBA 8, HBD 2, PSA 122.88, QED 0.62
Compound (SMILES): COC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: SKUQAJHWSSOGEA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 564.6, ALogP 1.72, HBA 11, HBD 4, PSA 198.15, QED 0.33
Compound (SMILES): C#Cc1ccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: XENOVTACOQTPTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: UVSFXLJLPPIILC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: ZXMMZWMGSDPKNA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1
InChIKey: IELNSSQFLLWOGI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 640.7, ALogP 3.26, HBA 11, HBD 4, PSA 198.15, QED 0.2
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: IDICUFRCUIOPKM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CQLNLMLQKSNCPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: GJRMDYLDWDRDIG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CQBTYAKAEVDTHI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: YTFBRHUULHGVDP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3[nH]c(=S)n(C4CCC4)c3c2)c1
InChIKey: CUPMKQRSISGSTC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 323.4, ALogP 5.1, HBA 3, HBD 1, PSA 44.51, QED 0.67
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: WOZSFGJKUOKIMV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: IZRFSGDNQRHHKW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): Fc1ccc(-c2ccc3[nH]c(=S)n(C4CCCC4)c3c2)cc1Cl
InChIKey: FIWISAQRLDBRMJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 346.86, ALogP 6.27, HBA 2, HBD 1, PSA 20.72, QED 0.54
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: UTCVZDGBUSLXBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): Fc1ccc(-c2ccc3[nH]c(=S)n(C4CCCC4)c3c2)cc1F
InChIKey: CKLJFGFRKUTLHR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.4, ALogP 5.76, HBA 2, HBD 1, PSA 20.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: RFRIYEZLKPZDGU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCC(CC)n1c(=S)[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: JLDPVBOKSKHILH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.87, ALogP 6.52, HBA 2, HBD 1, PSA 20.72, QED 0.53
Compound (SMILES): CCC(CC)n1c(=S)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JKGTWCQLIXJOMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 269.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.44, ALogP 5.74, HBA 3, HBD 1, PSA 44.51, QED 0.62
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=O)n(C3CCC3)c2c1
InChIKey: LIAVQRJQZCBEDX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.34, ALogP 2.93, HBA 4, HBD 1, PSA 66.51, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: UBFCDXVLKFOOGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.64, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: VMOFYGZGNSIHPR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCC(CC)n1c(=O)[nH]c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: XLYVUFBXBYAUSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 308.39, ALogP 3.57, HBA 4, HBD 1, PSA 66.51, QED 0.8
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BHVASJSYMURYLK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23390 from pig dopamine D1 receptor in porcine striatal membranes
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCC3)c2c1
InChIKey: SGVQMGZESLVNSC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 308.41, ALogP 4.3, HBA 4, HBD 1, PSA 49.44, QED 0.72
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1
InChIKey: RCZNQWQDJPJWMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 322.44, ALogP 4.69, HBA 4, HBD 1, PSA 49.44, QED 0.7
Compound (SMILES): CCC(CC)n1c(=S)[nH]c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: GHEHCPCEQODWQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor expressed in T47D cells by alkaline phosphatase assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.45, ALogP 4.94, HBA 4, HBD 1, PSA 49.44, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(NS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1
InChIKey: AHBSBDKERLHOSX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 639.72, ALogP 2.84, HBA 10, HBD 5, PSA 200.95, QED 0.18
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)c1
InChIKey: GRZKXPSZKNKAJY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 654.73, ALogP 3.65, HBA 11, HBD 4, PSA 198.15, QED 0.18
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: DXUSFLBXDLYALX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 640.7, ALogP 3.26, HBA 11, HBD 4, PSA 198.15, QED 0.2
Compound (SMILES): COc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1
InChIKey: ODGIDYPLDCUVLP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.72, ALogP 3.16, HBA 10, HBD 4, PSA 181.08, QED 0.21
Compound (SMILES): COc1cccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)c1
InChIKey: SLRBRBMTPCQMEP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 626.72, ALogP 3.16, HBA 10, HBD 4, PSA 181.08, QED 0.21
Compound (SMILES): COc1ccccc1CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
InChIKey: BRQHEMKQAIKYSL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 626.72, ALogP 3.16, HBA 10, HBD 4, PSA 181.08, QED 0.21
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIKey: IXAQOQZEOGMIQS-SSQFXEBMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.47, ALogP 3.13, HBA 4, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase Y181C mutant at 25 degC
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): NNC(=O)c1cn2ccc3ccccc3c2n1
InChIKey: WSNWYZBDIKCPIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 100 uM Manganese
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 226.24, ALogP 1.09, HBA 4, HBD 2, PSA 72.42, QED 0.37
Compound (SMILES): O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: GKHZEXMYTPRFKV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 283.11, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XVCALTYAVXDHNO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.57, ALogP 5.23, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: GILJPGZIIDINED-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 285.13, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: KGFZDWAEBKKPMK-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 317.6, ALogP 5.53, HBA 2, HBD 0, PSA 18.46, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: MRLRZVCXQWUIBP-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.14, ALogP 4.49, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIKey: KUJXLYCFJYCPHN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 299.11, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): COc1cc(CCl)ccc1Oc1ccccc1
InChIKey: MFZKFMUYNLFXKY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 248.71, ALogP 4.23, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): COc1cc(C=O)ccc1Oc1ccccc1
InChIKey: AARAIFZDFDNWOI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 228.25, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Oc2ccccc2)c(O)c1
InChIKey: KCIALBPOCOGYNE-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 230.22, ALogP 2.88, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): Oc1ccccc1-c1nnc(S)o1
InChIKey: HMIBKGQKYCFESO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin at pH 4.4
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 194.22, ALogP 1.73, HBA 5, HBD 2, PSA 59.15, QED 0.68
Compound (SMILES): O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIKey: KBDDCRNUQDKWIA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 291.52, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1
InChIKey: GIFIGLJPDYSYDF-KBXCAEBGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.56, ALogP -0.41, HBA 6, HBD 7, PSA 186.5, QED 0.17
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: NXBMHZOVQPKBKA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 2.42, HBA 3, HBD 4, PSA 100.23, QED 0.5
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Kallikrein-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O60259
Assay: Inhibition of human recombinant KLK8 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): CCOC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PIFJHAXQZFBLCQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.48, ALogP 4.96, HBA 6, HBD 4, PSA 135.76, QED 0.18
Compound (SMILES): CC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XNOVFNOSXDKSSL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.45, ALogP 4.35, HBA 5, HBD 4, PSA 126.53, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: QRCYVFNZAQIPPM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 514.52, ALogP 5.64, HBA 5, HBD 4, PSA 126.53, QED 0.12
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=C)C(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: UAFNLUQZVDRWEB-MOFNPVRRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human recombinant VDR in ROS 17/2.8 cells transfected with growth hormone fusion gene VDRE assessed as growth hormone level by transcriptional assay
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.68, ALogP 6.38, HBA 3, HBD 2, PSA 49.69, QED 0.47
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O
InChIKey: CRYKFAHXDBDCDF-MBSDFSHPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.58, ALogP 4.3, HBA 5, HBD 2, PSA 113.17, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)Cc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: DPODTSKCKFJAHM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 564.6, ALogP 5.33, HBA 6, HBD 4, PSA 143.6, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: GCGJCPGMBVJZFF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 600.64, ALogP 6.34, HBA 6, HBD 4, PSA 143.6, QED 0.08
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=C)C4(C)CCCCC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FPHQUCPOSFFTBY-JJWDWHEPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human recombinant VDR in ROS 17/2.8 cells transfected with growth hormone fusion gene VDRE assessed as growth hormone level by transcriptional assay
Measurement: ED50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 482.75, ALogP 7.31, HBA 3, HBD 2, PSA 49.69, QED 0.37
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2ccc(NC(=N)N)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)C)c1
InChIKey: YVHWUKVWERGOAZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 676.82, ALogP 8.56, HBA 6, HBD 4, PSA 143.6, QED 0.06
Compound (SMILES): CS(=O)(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IBIDHFLEIDMKCW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 488.51, ALogP 3.76, HBA 6, HBD 4, PSA 143.6, QED 0.19
Compound (SMILES): N=C(N)Nc1ccc(CC(N)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: KBAIUJQIGXFZDI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.41, ALogP 4.17, HBA 5, HBD 4, PSA 123.45, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: PEPDBOTWGZBWKM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 529.53, ALogP 6.12, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): C=C(COC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)CCC[C@]12C)C1=CCCCC1(C)C
InChIKey: AWLCVAKXEJNBLJ-XDLQSKPCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human recombinant VDR in ROS 17/2.8 cells transfected with growth hormone fusion gene VDRE assessed as growth hormone level by transcriptional assay
Measurement: ED50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.76, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)OCc2ccccc2)cc1
InChIKey: DZZJIIDXFNEDSI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 658.65, ALogP 6.05, HBA 8, HBD 6, PSA 193.96, QED 0.06
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCc4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: NQQDMBLLKMSZNB-OUTQBGCQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human recombinant VDR in ROS 17/2.8 cells transfected with growth hormone fusion gene VDRE assessed as growth hormone level by transcriptional assay
Measurement: ED50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.64, ALogP 5.98, HBA 3, HBD 2, PSA 49.69, QED 0.58
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NS(C)(=O)=O)cc1
InChIKey: BCHBHKJDHVVTJT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 602.61, ALogP 3.68, HBA 8, HBD 6, PSA 201.8, QED 0.1
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC#CC(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: WCAGQFCSSCSBAZ-OPCYFKLFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activity at human recombinant VDR in ROS 17/2.8 cells transfected with growth hormone fusion gene VDRE assessed as growth hormone level by transcriptional assay
Measurement: ED50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.67, ALogP 5.83, HBA 3, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccc(N)cc2)N([C@@H](C)c2ccc(OC)cc2)C1=O
InChIKey: CRYKFAHXDBDCDF-FDDCHVKYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 479.58, ALogP 4.3, HBA 5, HBD 2, PSA 113.17, QED 0.41
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(Cc2ccc(N)cc2)C1=O
InChIKey: GMSXKCPQIGTWJP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.52, ALogP 3.73, HBA 4, HBD 2, PSA 103.94, QED 0.49
Compound (SMILES): CCCN(C(=O)C(CC(=O)OC)C(=O)O)C1=C(C)CC(c2ccccc2)N(Cc2ccc(N)cc2)C1=O
InChIKey: JFIZUOBVYZXKDY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.59, ALogP 3.52, HBA 6, HBD 2, PSA 130.24, QED 0.29
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-PGRDOPGGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIKey: CCFUBKFBAQEAGV-AVRDEDQJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.55, ALogP 4.29, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O
InChIKey: LFJKKQPLVRUFPC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3-mediated SK-MEL-24 cell adhesion to fibronectin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.51, ALogP 2.69, HBA 4, HBD 2, PSA 103.94, QED 0.46
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2
InChIKey: PYVFWTPEBMRKSR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 297.38, ALogP 3.53, HBA 4, HBD 1, PSA 49.98, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OBIIIJJDTMSOQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.59, ALogP 4.47, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: FPECFHTXABEENA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 488.03, ALogP 5.12, HBA 4, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CZRAUIZNVBALPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 467.61, ALogP 4.86, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: UPEDKGWAXYKNLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 502.06, ALogP 5.51, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: DQNYAPGMAYPLKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.65, ALogP 5.76, HBA 3, HBD 1, PSA 35.58, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DUIAUYDNVUUFBK-VHEBQXMUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.63, ALogP 5, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: UJSHEWCIOJAMMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.68, ALogP 5.82, HBA 4, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: WQUZZFHQRGWHPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.62, ALogP 4.67, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIKey: DHRNJGBBGGOCDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.64, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MLUHKGHTLUYKBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 512.1, ALogP 6.41, HBA 3, HBD 1, PSA 35.58, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SYEUZBHYJOPLBK-QGOAFFKASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.08, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: PKGJBHXJYDGBET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 518.13, ALogP 6.47, HBA 4, HBD 1, PSA 35.58, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: CUKXVIBQJUBHRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.07, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C1CCCCC1
InChIKey: BYOXBMSRXGFRQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.09, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: LDYSMWZYEMTWHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 491.68, ALogP 6.15, HBA 3, HBD 1, PSA 35.58, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REVIOUORWMQFEZ-FMQUCBEESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.66, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: ORDQHUBWYZCTMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.71, ALogP 6.21, HBA 4, HBD 1, PSA 35.58, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: FQXALFLSCOKUML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.65, ALogP 5.06, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COc1ccccc1C(c1ccccc1)N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: GUWMGLWQORYQFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.71, ALogP 5.83, HBA 5, HBD 1, PSA 44.81, QED 0.27
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: HEJWFNURPGCDGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 537.7, ALogP 5.77, HBA 5, HBD 1, PSA 54.04, QED 0.25
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1
InChIKey: GJFBEHIWIGLENN-VHEBQXMUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 513.68, ALogP 5.02, HBA 5, HBD 1, PSA 54.04, QED 0.27
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: XOGVSNDTSKOGBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.73, ALogP 5.84, HBA 6, HBD 1, PSA 54.04, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: WAPXCWVANCEDGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.57, ALogP 4.53, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1ccc2ccccc2c1
InChIKey: RWDSDWDANDUVKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 475.64, ALogP 5.82, HBA 3, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: NQOBWBPQVJMZSQ-WUKNDPDISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 451.61, ALogP 5.06, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)c1cc2ccccc2s1
InChIKey: IBGOYLLAGSRGCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in HEK cells
Measurement: Ki = 4925 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.67, ALogP 5.88, HBA 4, HBD 1, PSA 35.58, QED 0.35