lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QHKVIUNOCQLNNO-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1.CS(=O)(=O)O
InChIKey: VXCUSFSWRIJJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.53, ALogP 4.52, HBA 6, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)(C)C)c3c2)[nH]1.CS(=O)(=O)O
InChIKey: UCPNUFYQKYFIMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.58, ALogP 5.23, HBA 6, HBD 2, PSA 106.66, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): CCOCCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: IXNAAXCEGIMPJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 463.59, ALogP 3.03, HBA 9, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): CNC(C)Cc1cc(OC)c(SC)cc1OC
InChIKey: HSFQBCBKMINXBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 255.38, ALogP 2.58, HBA 4, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCSc1cc(OC)c(CC(C)NC)cc1OC
InChIKey: RXMRQMALCRZCOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.41, ALogP 2.97, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: CANLJIAXOLJPQR-ONDZYYNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 557.64, ALogP 5.7, HBA 4, HBD 1, PSA 62.61, QED 0.33
Compound (SMILES): NCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: LRRARKXBWLYEDH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 364.47, ALogP 4.02, HBA 3, HBD 2, PSA 57.94, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(C3CCN(C)CC3)[nH]c2-c2ccc(F)cc2)on1
InChIKey: ZOXDVMNXVMGJDF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.41, ALogP 4.59, HBA 3, HBD 1, PSA 45.06, QED 0.76
Compound (SMILES): Cc1nscc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: GTDCFHNWSMUQSI-PBHICJAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.56, ALogP 1.69, HBA 8, HBD 3, PSA 129.06, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
InChIKey: NQPPPAJKEZYMMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 493.54, ALogP 5.21, HBA 6, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: WLPJLQNKCJWAFL-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.28, ALogP 5.1, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-QZRJEYKWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNSUPAGDKUJPOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.46, ALogP 4.22, HBA 9, HBD 1, PSA 94.4, QED 0.42
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIKey: AKTFBWCFHDPTKF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.23, ALogP 1.03, HBA 3, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O
InChIKey: NZSKSLIAJJMCSY-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.28, ALogP 4.8, HBA 4, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: HOXDMBXWILKORE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.51, ALogP 2.76, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cccnc21
InChIKey: LYVNATMQLOTRIG-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)CC1
InChIKey: DCRCXCXBSBKTRN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 317.44, ALogP 4.55, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)OC1(C)C
InChIKey: QCMRLXGPAVYMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.29
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NLJSDKXZHNIGBT-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): C[C@]1(c2cccc(C#N)c2)CC[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: IYUIEIUSJIXZIL-NOTUOJBMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 2, PSA 79.6, QED 0.48
Compound (SMILES): OCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: CUWDPXUBEXNWCF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 379.48, ALogP 4.44, HBA 3, HBD 2, PSA 52.15, QED 0.67
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)CC1
InChIKey: UMMTXPVTQLDCPK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.43, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.64
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: SOBJZSYZGDDPBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 3.09, HBA 9, HBD 2, PSA 119.03, QED 0.57
Compound (SMILES): CC(Cc1ccccc1)NCC(N)Cc1ccccc1
InChIKey: MIYJTSGMYOKUNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.4, ALogP 2.78, HBA 2, HBD 2, PSA 38.05, QED 0.81
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: OTEUYQOEFVBSLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 35.01 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.94, ALogP 3.16, HBA 5, HBD 2, PSA 77.13, QED 0.49
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: CTWCJFCPDSXELE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.69, ALogP 1.55, HBA 3, HBD 1, PSA 54.86, QED 0.88
Compound (SMILES): Cc1cn(Cc2cccc(Cl)c2)c(=O)[nH]c1=O
InChIKey: SDWSLKWSMQEOER-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.69, ALogP 1.55, HBA 3, HBD 1, PSA 54.86, QED 0.88
Compound (SMILES): CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse transcriptase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.38, ALogP 5.5, HBA 6, HBD 1, PSA 83.03, QED 0.51
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: JPJBKLUESOYNLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.25, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CCCSc1cc(OC)c(CC(C)NC)cc1OC
InChIKey: QXAMLVSXDQXILL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.44, ALogP 3.36, HBA 4, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2c1ccc[n+]2[O-]
InChIKey: XOJCPVJGVGUPFK-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MVPVFNYLHBJBHV-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1C1OC(CF)C(O)C(O)C1O
InChIKey: KWQGUJPOCXJTLI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 561.42, ALogP 2.82, HBA 7, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(F)C(O)C1O
InChIKey: MUXIBMYSVWHKJF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 525.44, ALogP 2.54, HBA 7, HBD 5, PSA 136.81, QED 0.22
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccncc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NAUAIDYHJRWZDQ-KDOFPFPSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.95, ALogP 1.97, HBA 7, HBD 3, PSA 129.06, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: CWBVJJZJNOSACP-BEFAXECRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.95, ALogP 2.71, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ncccc21
InChIKey: VUAPYCRJLHPJMB-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Cl)cc2)OC1(C)C
InChIKey: HQQQTWBDMDUJEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 467.81
Compound (SMILES): Cc1cn(Cc2ccc(CCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: SOMMVIBQUBKMLP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 302.33, ALogP 1.3, HBA 4, HBD 2, PSA 92.16, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3cc[nH]c3c2=O)CC1
InChIKey: DBLZRCFEKDXYDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 192.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.45, ALogP 1.24, HBA 6, HBD 2, PSA 86.36, QED 0.67
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12
InChIKey: SAFPZVKGPSYIMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.43, ALogP 3.87, HBA 8, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): CCC(Cc1cc(OC)c(SC)cc1OC)NC
InChIKey: VDSMOAJRXWDJOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 269.41, ALogP 2.97, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: XUPHGISRHZLRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 530.41, ALogP 3.97, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): CC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: NKSBRGGYTJJURD-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: KVEWIDVUDOCYLN-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.54, ALogP 2.67, HBA 9, HBD 1, PSA 122.74, QED 0.28
Compound (SMILES): CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: FQEVLKQDOYLXMG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 377.46, ALogP 4.65, HBA 3, HBD 1, PSA 48.99, QED 0.7
Compound (SMILES): CCCc1cc2c(OC)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: OOLAPGQQNIFHGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.4, ALogP 3.98, HBA 5, HBD 1, PSA 81.79, QED 0.79
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: ZFEWLYYEONBBQQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.2, ALogP 1.75, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): Nc1cccc(-c2ccc(O)c(C(=O)O)c2)c1
InChIKey: RNGXGPRZUCQNDD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 229.24, ALogP 2.34, HBA 3, HBD 3, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: LJPDJPUNQXXBAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478, ALogP 3.86, HBA 5, HBD 2, PSA 77.13, QED 0.44
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1
InChIKey: TUHDWYREOHGIHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.43, ALogP 1.67, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): CCc1ccccc1C(=O)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: VZRSSUDFYGHOHX-QNGOZBTKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.33, ALogP 5.66, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Cl)cc1
InChIKey: DESPXUZSZKORTQ-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.72, ALogP 5.75, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DMQPHRQAXQYLGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: DZCHDINWDGTTBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.4, ALogP 3.53, HBA 8, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2cccs2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: ICXBFICRTSSMNH-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 527.71, ALogP 3.18, HBA 6, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc21
InChIKey: JOISFXBHQMBJET-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 511.41, ALogP 3.37, HBA 5, HBD 3, PSA 108.55, QED 0.49
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccncc21
InChIKey: ANOXSUPUBDVQLH-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(Cl)cc3)[nH]2)CC1
InChIKey: YGLYXGVMOWHGNA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.88, ALogP 5.21, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccco3)[nH]2)CC1
InChIKey: IWFNPHFQSLWOIT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.4, ALogP 4.15, HBA 3, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)C(=O)O
InChIKey: FQVCFJZTNNIPMH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.34, ALogP 4.6, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1.CS(=O)(=O)O
InChIKey: TXAXHAIICLKOKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 427.51, ALogP 3.96, HBA 6, HBD 2, PSA 106.66, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)cc21.CS(=O)(=O)O
InChIKey: MUOZIXHHNYUODU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 473.55, ALogP 4.84, HBA 6, HBD 2, PSA 106.66, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)[nH]c2c(=O)n1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: BBFNPCMDEDNDOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.97, ALogP 3.55, HBA 5, HBD 2, PSA 77.13, QED 0.46
Compound (SMILES): CCCCCSc1cc(OC)c(CC(C)N)cc1OC
InChIKey: QJIMRIAYMMVZRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 297.46, ALogP 3.88, HBA 4, HBD 1, PSA 44.48, QED 0.55
Compound (SMILES): Cc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: BTIKBNRXWBVMSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.68, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCCC1
InChIKey: VNTYBILELZJQSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)NC(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PIIDNGITKPNUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)nn2)CC1
InChIKey: OOELBZHBLRSVMM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.42, ALogP 4.15, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CN1CCC(c2cc(-c3ccccn3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: IWWGCRAMRFPWKM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-BYPYZUCNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(OS(N)(=O)=O)cc2)OC1(C)C
InChIKey: XUWDBCWSBALVIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.16
Compound (SMILES): CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: VLUBSONQHCTUPR-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.61, ALogP 1.93, HBA 5, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): Cc1ncccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AFKFHHGAXGELQR-APWZRJJASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 449.53, ALogP 1.62, HBA 7, HBD 3, PSA 129.06, QED 0.45
Compound (SMILES): N#Cc1cccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIKey: UTJCQPIKWKOHIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.99, ALogP 5.92, HBA 3, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIKey: DDLPYOCJHQSVSZ-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 375.35, ALogP 1.09, HBA 6, HBD 1, PSA 106.61, QED 0.61
Compound (SMILES): COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: USXVSXDTKIDDDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.59, ALogP 2.62, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1cn(Cc2ccc(CCC(N)=O)cc2)c(=O)[nH]c1=O
InChIKey: CLLRGSOMTDEQRP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.32, ALogP 0.31, HBA 4, HBD 2, PSA 97.95, QED 0.83
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cn3)ncc12
InChIKey: CHQDKNRHNGRBFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.39, ALogP 3.95, HBA 8, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): COc1cc(SC)cc(OC)c1CC(C)N
InChIKey: OAFDDZCNQLOKNK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.36, ALogP 2.32, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): CCSc1cc(OC)c(CC(C)N)c(OC)c1
InChIKey: UBJBIUDLAZEZPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.38, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: SZUAWSHWOGGCTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 558.5 nM (pChEMBL 6.25)
Descriptors: MW 373.84, ALogP 1.49, HBA 5, HBD 2, PSA 77.13, QED 0.73
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: WFQPSZZETFJVHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.28
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3nccc4ccccc34)cc2)[C@H]1C(=O)NO
InChIKey: XVBKVNVPXQZYQF-VGSWGCGISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.56, ALogP 2.47, HBA 7, HBD 3, PSA 129.06, QED 0.36
Compound (SMILES): CN(C(=O)Cc1ccc(CCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KTAVXLZYDREVGZ-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.61, ALogP 1.59, HBA 5, HBD 2, PSA 89.95, QED 0.56
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1OC(CO)C(F)(F)C(O)C1O
InChIKey: DWXJZYOAYLKQST-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.46, ALogP 3.85, HBA 8, HBD 4, PSA 121.02, QED 0.18
Compound (SMILES): NCC1OC(n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)C(O)C(O)C1(F)F
InChIKey: AOMCGGJSCBYDCG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.43, ALogP 3.08, HBA 7, HBD 5, PSA 142.6, QED 0.16
Compound (SMILES): NCC1OC(n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)C(O)C(O)C1F
InChIKey: ZKWPGQLSEXMLPL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.46, ALogP 2.51, HBA 7, HBD 5, PSA 142.6, QED 0.22
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O
InChIKey: WNTYNFHZYYRFOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.42, ALogP 3.56, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: FSSNONJREOQPMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.57, ALogP 2.94, HBA 10, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YNHQGNHVHHZPTA-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 216.24, ALogP 0.89, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1
InChIKey: HBDNHWVEDVQHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 16.14 nM (pChEMBL 7.789999961853027)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): CCSc1cc(OC)c(CC(N)CC)cc1OC
InChIKey: KLAWPCIXPDTGCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.41, ALogP 3.1, HBA 4, HBD 1, PSA 44.48, QED 0.77
Compound (SMILES): CCCSc1cc(OC)c(CC(N)CC)cc1OC
InChIKey: RGZBRSAMNZVOHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.44, ALogP 3.49, HBA 4, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: DSHAQKQNBSNNEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: XFSTYCGZQPEHNM-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)CN(S(C)(=O)=O)C2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IOMBTJHDNAUCSO-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 441.6, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=C(O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: NCXBWLQKBKSTHD-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.54, ALogP 2.13, HBA 10, HBD 2, PSA 160.04, QED 0.21