lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  17490 nM (pChEMBL 4.756999969482422)
Descriptors: MW 388.28, ALogP 1.2, HBA 10, HBD 4, PSA 159.82, QED 0.33
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6087 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NHOGAIVZXAYASM-JBJRXJHCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 458.56, ALogP 0.08, HBA 6, HBD 6, PSA 187.92, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MORJMHJAQOQPJB-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.53, ALogP 0.94, HBA 5, HBD 5, PSA 161.9, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VQHQPYCQKWFGNA-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.67, ALogP 2.59, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IHNPFECGPDEUPE-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 582.65, ALogP 2.2, HBA 6, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HWRWWUORCHCYDP-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.53, ALogP 0.65, HBA 6, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)C1
InChIKey: RDDGVDXVIDYSSC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MORJMHJAQOQPJB-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.53, ALogP 0.94, HBA 5, HBD 5, PSA 161.9, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VQHQPYCQKWFGNA-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 597.67, ALogP 2.59, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IHNPFECGPDEUPE-FXSPECFOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 582.65, ALogP 2.2, HBA 6, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HWRWWUORCHCYDP-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.53, ALogP 0.65, HBA 6, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta7 adhesion to JY cells
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha5-beta1 adhesion to K562 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CO)c1
InChIKey: YHRRFPHKXXYHDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)C1
InChIKey: RDDGVDXVIDYSSC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)N1c2ccc(F)cc2[C@@H](Nc2ccc(F)cc2)C[C@H]1C
InChIKey: YBASPVAHLJGYNX-VFNWGFHPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.45, ALogP 5.57, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: ZNRZNAHHOIANAO-CCVNUDIWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 9.9 nM (pChEMBL 8)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): Cc1ccc(/C=C2\CN3C4CCC3C(COC(=O)c3ccccc3)C2C4)cc1Cl
InChIKey: PNDOIIRQADCQOY-YBFXNURJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): N#CC1=Cc2cccc(OCC3CNCCO3)c2OC1
InChIKey: YPZUBLHVIMPGGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.3, ALogP 1.35, HBA 5, HBD 1, PSA 63.51, QED 0.9
Compound (SMILES): COc1cc(C)c2ccc(Cc3cnc(N)nc3N)cc2n1
InChIKey: KTKIRQFPHXUYGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCN(CC)C(=O)CCC1=C(c2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: YDVMNANJMXCUQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.44, ALogP 3.9, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(Cc3cnc(N)nc3N)ccc12
InChIKey: WQNAKTXBBGBITL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 350.43, ALogP 1.93, HBA 7, HBD 2, PSA 103.18, QED 0.74
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccccc1F
InChIKey: PQMBQNDRNVWBSB-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.41, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccccc1
InChIKey: JLCWNRHNKUVWED-VFNWGFHPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 378.42, ALogP 5.56, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GVRNIALCVZTZQV-IERDGZPVSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.44, ALogP 6.3, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCc3ccccc3)co2)cc1)c1cccnc1
InChIKey: GZYRADOPCAPBPA-OPEKNORGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 481.55, ALogP 5.74, HBA 5, HBD 2, PSA 105.32, QED 0.26
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1
InChIKey: RTKDBEOSPDFLGD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(CC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1
InChIKey: ZZVOLWIBVIYSBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 454.52, ALogP 5.22, HBA 5, HBD 0, PSA 69.67, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)N2c3ccc(F)cc3[C@@H](Nc3ccc(F)cc3)C[C@H]2C)c1
InChIKey: RVPXPNCGYMMUPY-ZHRRBRCNSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 392.45, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccc(F)c1
InChIKey: INMWSWQEHOIHNT-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 396.41, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccccc1C(F)(F)F
InChIKey: GQNAPFUXJOPLSJ-SZNDQCEHSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.42, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1nc2c(N)cccc2n1Cc1c(F)cccc1F
InChIKey: SEXSDQQECYGMHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.37, ALogP 4.76, HBA 4, HBD 1, PSA 53.07, QED 0.52
Compound (SMILES): CCCCN(C)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: QDCUXSGHOJHXPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.47, ALogP 5.67, HBA 3, HBD 1, PSA 36.36, QED 0.62
Compound (SMILES): CCCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIKey: PMZRHVZFESEBFJ-AUEPDCJTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.56, ALogP 5.73, HBA 5, HBD 2, PSA 105.32, QED 0.31
Compound (SMILES): CON(C)C(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: ARAFDXZYAVDQKW-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 381.3, ALogP 3.88, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3F)c3ccc(C)cc32)cc1
InChIKey: SADWKIIBGKIGLX-JPYJTQIMSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 388.49, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1
InChIKey: IWDKIXLBKPVDAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 309.37, ALogP 2.41, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: JVJYOCYVDQOIIM-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.29, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(F)cc1
InChIKey: UQARHYGLZSIVTP-XYOKQWHBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 301.36, ALogP 2.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1
InChIKey: SFOVDSLXFUGAIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.4, ALogP 3.39, HBA 4, HBD 2, PSA 41.88, QED 0.77
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCC3CC3)co2)cc1)c1cccnc1
InChIKey: ATTDTTWNDPANQN-GEVRCRHISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 791.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.52, ALogP 4.95, HBA 5, HBD 2, PSA 105.32, QED 0.4
Compound (SMILES): CCCCCNC(=O)[C@@H]1COC(c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)=N1
InChIKey: DXYMWUNZRNBQSM-XFTAGSCBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonism was determined using a human platelet binding assay
Measurement: Kd = 244.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 463.58, ALogP 4.61, HBA 5, HBD 2, PSA 100.88, QED 0.42
Compound (SMILES): COc1cc2ccccc2cc1C(=O)CCC1CCN(Cc2ccccc2)CC1
InChIKey: KOROIYSPUPOESH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 387.52, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): O=C(C1=Cc2cccc(OCC3CNCCO3)c2OC1)N1CCOCC1
InChIKey: IVMOCEWMFHUWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in membranes of Rat cerebral cortex
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.41, ALogP 0.69, HBA 6, HBD 1, PSA 69.26, QED 0.85
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)ccc1O
InChIKey: MOJUIGSJBXXTNA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.49, ALogP 6.07, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): CC(C)CN(C)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: QTFWAEIJPISIIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.45, ALogP 5.21, HBA 3, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): O=C(CCCCCCCCCC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BQOGPUOADYKFOR-GFTXTJKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 828.75, ALogP 11.33, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): c1ccc(C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: XNXQFTTXHFQTRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.41, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: JHNYGDAXQHDHNA-IERDGZPVSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.44, ALogP 6.3, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)c(Cl)c1
InChIKey: AVKXQSPVMFIMNB-NTUHNPAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.84, ALogP 3.69, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IKASFGAIJDOSDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.57, ALogP 3.52, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: ZPSKWMFLCHMEOY-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase A1 enzyme
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 473.55, ALogP 1.54, HBA 6, HBD 5, PSA 158.82, QED 0.29
Compound (SMILES): CC1=CC(C)(C)Nc2c(C)cc(Cc3cnc(N)nc3N)cc21
InChIKey: IRSUMZYAIDBLGO-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 309.42, ALogP 3.15, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: DQPUBTQFXJVGQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 339.44, ALogP 3.24, HBA 6, HBD 3, PSA 99.08, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
InChIKey: QKSPBAJKZHIVAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 325.42, ALogP 2.85, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): COc1cc2ccccc2cc1COCC1CCN(Cc2ccccc2)CC1
InChIKey: IQVKKBCPICOQPV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 375.51, ALogP 5.28, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): COc1cc2ccccc2cc1C(=O)OCC1CCN(Cc2ccccc2)C1
InChIKey: DQVBBLPRBXLLEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.47, ALogP 4.53, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(OCC(=O)O)cc3)C(=O)N12
InChIKey: YIKMAFZEIMZOGL-XIRDDKMYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Reversible Inhibition constants against IL-1 beta converting enzyme (ICE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 518.48, ALogP -1.06, HBA 8, HBD 4, PSA 199.72, QED 0.28
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1
InChIKey: KYGRDEHOBHQSSU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.46, ALogP 2.46, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(F)c1
InChIKey: USNGTWIJXFTREV-IERDGZPVSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.43, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: CJZKOPDDNLGIFG-YKSBVNFPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCNCCc1cc(OC)c(Br)cc1OC
InChIKey: FTXAZQUDSNEXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity against 5-hydroxytryptamine 2C receptor in J1 cells transfected with the rat 5-HT2C gene labeled with [3H]mesulergine.
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 288.19, ALogP 2.62, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1cc(N2CCC3c4c(N)nc(N)nc4NCC3C2)cc(OC)c1OC
InChIKey: DUKSWTDASFETGZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 386.46, ALogP 1.7, HBA 9, HBD 3, PSA 120.78, QED 0.72
Compound (SMILES): O=C(OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccccc1
InChIKey: MRYSLFOELZNLKR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.51, ALogP 4.26, HBA 6, HBD 0, PSA 58.56, QED 0.48
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: RTKTZAFQKPVZCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.37, ALogP 2.35, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-JPYJTQIMSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.94, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SWLJBNUUUMFEOK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against cloned human Dopamine receptor D4 using [3H]nemonapride as radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.51, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Clc1ccc(/C=C2\CN3C4CCC3C(COc3ccc(I)cc3)C2C4)cc1Cl
InChIKey: XVYLXXCGYQYRLP-OQLLNIDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 526.25, ALogP 6.54, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: DFJIEXYUBMAVDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.54, ALogP 4.13, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1
InChIKey: MUVUKLRYQJFDKC-GCJKJVERSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Aedes aegypti
UniProt: P49880
Assay: Effective concentration for ecdysone-dependent transactivation in mammalian cell line expressing Aedes aegypti ecdysone receptor
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 5.59, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1
InChIKey: KLLIVCPQDTYMLC-HDJSIYSDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.44, ALogP 5.12, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COC(=O)CCc1ccc2c(c1)C(c1ccccc1)=CC(=O)C2=O
InChIKey: NOHCJPKDXGWJGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 320.34, ALogP 2.99, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(CCC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1
InChIKey: WIBWWEHJZJJOJK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein diphosphate (FDP)
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 5.06, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)C1CCCCC1)c1ccc(F)cc1
InChIKey: ZOVSUSGKGBJVBT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards sigma receptor by the displacement of [3H]PPP from guinea pig brain
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.62, ALogP 3.58, HBA 6, HBD 1, PSA 78.43, QED 0.58