lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: DMQFCUWVLLDEMY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 527.59, ALogP 4.5, HBA 9, HBD 3, PSA 146.32, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: GULHFVJPEHJZAY-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.47, ALogP 2.15, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: CSKGABYRYAQXFX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 580.63, ALogP 6.32, HBA 6, HBD 2, PSA 73.39, QED 0.24
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: WHTDAHRBXMCQQF-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.48, ALogP 4.62, HBA 6, HBD 2, PSA 99.39, QED 0.44
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: FTZSARBIZHYTRE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 604.69, ALogP 5.99, HBA 8, HBD 2, PSA 91.85, QED 0.22
Compound (SMILES): COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: URWRFSMVDXZMJH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.54, ALogP 4.94, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: FYRFQDDTCVZFTB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.9, ALogP 4.27, HBA 8, HBD 2, PSA 111.85, QED 0.4
Compound (SMILES): Clc1ccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)cc1
InChIKey: AOGKQABBUOAKFC-FPYGCLRLSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.81, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphaVbeta8-mediated human SNB19 cell adhesion to recombinant human TGFbeta1 LAP preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(CO)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: CBOQOFDHFUZVKP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 2.87, HBA 8, HBD 2, PSA 111.85, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
InChIKey: MQSXHBAZDADJCA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: GULHFVJPEHJZAY-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.15, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110alpha/human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: SHVGRMFEMNTSGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(C(C)C)c(=O)c12
InChIKey: NCOOLRRVEOHXRV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 362.44, ALogP 3.73, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: AYNKQBHTSYXMAE-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 2.39, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): Clc1ccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)cc1
InChIKey: AOGKQABBUOAKFC-FPYGCLRLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.81, ALogP 5.45, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human wild type integrin alphaVbeta5-mediated human SW480 cell adhesion to vitronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
InChIKey: MQSXHBAZDADJCA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)[nH]c4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: DMQFCUWVLLDEMY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 4.5, HBA 9, HBD 3, PSA 146.32, QED 0.31
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: GULHFVJPEHJZAY-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 2.15, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIKey: QUMWKKVIZAIAHU-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of full length recombinant human N-terminal Hi6s-tagged PI3K p110beta/full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.4, ALogP 1.77, HBA 10, HBD 2, PSA 150.71, QED 0.53
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: SHVGRMFEMNTSGR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(C(C)C)c(=O)c12
InChIKey: NCOOLRRVEOHXRV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 3.73, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIKey: AYNKQBHTSYXMAE-OAHLLOKOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 2.39, HBA 8, HBD 2, PSA 111.85, QED 0.5
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: WHTDAHRBXMCQQF-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.48, ALogP 4.62, HBA 6, HBD 2, PSA 99.39, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIKey: FYRFQDDTCVZFTB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.9, ALogP 4.27, HBA 8, HBD 2, PSA 111.85, QED 0.4
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alphaVbeta3-mediated human SW480 cell adhesion to fibrinogen preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: URWRFSMVDXZMJH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.54, ALogP 4.94, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: TXDUNPFVQQSUTP-VXKWHMMOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 558.66, ALogP 1.24, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: UISOZEPWNXYPCK-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged PI3K p110beta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 465.88, ALogP 2.88, HBA 10, HBD 3, PSA 161.42, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4O)ccc3o2)cc1)c1ccccc1O
InChIKey: MQSXHBAZDADJCA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(F)ccc54)ccc31)C1CCC(C2)N1
InChIKey: NTHDPRNZKGYSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(F)cc54)ccc31)C1CCC(C2)N1
InChIKey: LJWJHWJGSWSNNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc12
InChIKey: LZGIKPSDNVRPPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.52, ALogP 4.03, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: CMKMDISZRQHMTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 405.52, ALogP 4.03, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZAKOAAGMLYVQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 382.49, ALogP 3.37, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZVAHREBAAMIKMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.51, ALogP 3.76, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5sccc5c4)ccc31)C1CCC(C2)N1
InChIKey: APFXRNZDZLAOPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.55, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cccnc54)ccc31)C1CCC(C2)N1
InChIKey: NSQKZIIMCZAEHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 392.48, ALogP 3.11, HBA 6, HBD 1, PSA 68.92, QED 0.57
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc5cccnc45)ccc31)C1CCC(C2)N1
InChIKey: XDUOMJSWMCAUDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)CC4CCC3N4)ccc21
InChIKey: VBKANYWYTNJEAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.55, ALogP 4.33, HBA 5, HBD 1, PSA 56.03, QED 0.54
Compound (SMILES): Cc1nc(NC(=O)c2cc(Oc3cncnc3)ccn2)sc1F
InChIKey: UQCVDDWVSFSTNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.33, ALogP 2.82, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: URKYBTISJBKTKP-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 23.85 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.51, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CBQSITUTOXWCDZ-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.56, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CFTKIUKLSZSRGT-LFKXIUMZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.6, ALogP 3.47, HBA 6, HBD 1, PSA 69.26, QED 0.67
Compound (SMILES): O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CFTKIUKLSZSRGT-BVSLBCMMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 458.6, ALogP 3.47, HBA 6, HBD 1, PSA 69.26, QED 0.67
Compound (SMILES): O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CFTKIUKLSZSRGT-CEMLEFRQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 332.35 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.6, ALogP 3.47, HBA 6, HBD 1, PSA 69.26, QED 0.67
Compound (SMILES): O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LAGLIYNPBAJZEJ-LFKXIUMZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.03 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.6, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HOJGYADNYPGADT-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 203.61 nM (pChEMBL 6.690000057220459)
Descriptors: MW 386.54, ALogP 4.07, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: WTONWMINNVVDTM-XGAFWQRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.57, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1
InChIKey: KTBHNUYISHHNFW-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.58, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VBNZKUKNBGOHDO-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 209.41 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.51, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(CCC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZCWMQWXQIIXTEH-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 31.96 nM (pChEMBL 7.5)
Descriptors: MW 454.53, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C(O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-DVUVRWKGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: GOGFNQYGVYCYHI-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 507.18 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.54, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cc1
InChIKey: DVBIYRUFMRQOAP-LSNLESRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.59, ALogP 4.85, HBA 5, HBD 1, PSA 74.59, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cn1
InChIKey: GOXUZWWTKIXHQU-JKIUYZKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.49 nM (pChEMBL 7.940000057220459)
Descriptors: MW 449.6, ALogP 4.68, HBA 5, HBD 1, PSA 63.69, QED 0.69
Compound (SMILES): O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LAGLIYNPBAJZEJ-CEMLEFRQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 442.6, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LAGLIYNPBAJZEJ-BVSLBCMMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33.78 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.6, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: XLFVNUMKTSPYMC-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 133.11 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.51, ALogP 3.9, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)on1
InChIKey: VNDRDTRYTOSTBB-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 515.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.58, ALogP 4.2, HBA 6, HBD 1, PSA 76.83, QED 0.68
Compound (SMILES): N#CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZJUQDFIINDCGDS-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 397.52, ALogP 3.57, HBA 5, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(CC1(O)CCCCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: DJNLKADPUUFBDG-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.72 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.65, ALogP 4.75, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(CC1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-YEMPIKNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 523.08 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: FGGHQCCTGDDYGV-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.56, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: BRANQVYSEMSFOV-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.59, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: MLKJSRUZFXLXTL-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.56, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC1(F)F
InChIKey: GACXEIRXCURUID-QNRJLKAHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.53, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HVESNMTZXGJVII-OIFYPAEGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 430.59, ALogP 4.08, HBA 5, HBD 1, PSA 60.03, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC(Cl)C1
InChIKey: LKGWPHHIJYCDSR-SXFOHPBWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.63 nM (pChEMBL 7.730000019073486)
Descriptors: MW 447.02, ALogP 4.68, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ICDUPLIIKZSMRC-XGAFWQRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 428.57, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1
InChIKey: AZFDKPLHCSQHQI-LUGTWXOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.65, ALogP 4.87, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): O=C(CC1(O)CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ABOYXIDEOWOTGI-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.92 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.63, ALogP 3.59, HBA 6, HBD 2, PSA 80.26, QED 0.63
Compound (SMILES): CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZCDUILRTHXKGRD-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.56, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.74
Compound (SMILES): CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LSKZCQKQGRUHKQ-BJLQDIEVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 29.06 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.56, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LSKZCQKQGRUHKQ-QWFCFKBJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 27.76 nM (pChEMBL 7.559999942779541)
Descriptors: MW 416.56, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: TVKYQCPWDDYVLL-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 26.11 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.59, ALogP 3.82, HBA 5, HBD 2, PSA 71.03, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(Cl)cc1
InChIKey: PMHBIRXUKAOYEK-UILWBTOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.03, ALogP 5.63, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: GYZQENOTEUQFGR-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 233.95 nM (pChEMBL 6.630000114440918)
Descriptors: MW 452.57, ALogP 5.11, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H](O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-WJPUGNRLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 20.76 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H](O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-QLVMHMETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 283.73 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): O=C(C[C@@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-PMVMPFDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 422.11 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): O=C(C[C@H]1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-YMPZKCBVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 12.63 nM (pChEMBL 7.900000095367432)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65