lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): O=C1CCC(CCN2CC(N3CCCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: NEPOEDGBXWMAGJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.51, ALogP 4.58, HBA 4, HBD 1, PSA 47.02, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: XYFHUOSUAQXPEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC1=N[C@H](C)CO1
InChIKey: NTSZZAITFRHGOZ-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.56, ALogP 6.95, HBA 2, HBD 0, PSA 21.59, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC1=NCCO1
InChIKey: TWZDPGYJNDQNMW-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 305.51, ALogP 6.23, HBA 2, HBD 0, PSA 21.59, QED 0.28
Compound (SMILES): c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
InChIKey: VFDGPNZXYGOKDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.46, ALogP 3.55, HBA 5, HBD 1, PSA 50.28, QED 0.73
Compound (SMILES): CC1(c2cccc(O)c2)CCCN(CCc2ccccc2)C1
InChIKey: QAJCKAPTERIRDY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) by using the curve-fitting program LIGAND
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.43, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(NCc1ccccc1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: COVZZVJGYWDANC-RXHHNXKZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 1826 nM (pChEMBL 5.739999771118164)
Descriptors: MW 470.49, ALogP 0.57, HBA 11, HBD 4, PSA 152.88, QED 0.39
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCO3)co2)cc1)c1cccnc1
InChIKey: FACJEJPQFUXMOA-JQAMDZJQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.63, ALogP 5.13, HBA 7, HBD 2, PSA 123.78, QED 0.27
Compound (SMILES): CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: JUDCITKDCFGXAF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 558.58, ALogP 2.42, HBA 5, HBD 1, PSA 76.2, QED 0.5
Compound (SMILES): NS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: OQXJUJDDCWHRLA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 544.55, ALogP 2.16, HBA 5, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)co2)cc1)c1cccnc1
InChIKey: SAKWDHBZKHMQPN-AZDWBHJSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.59, ALogP 6.1, HBA 5, HBD 2, PSA 105.32, QED 0.24
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)NO)n1
InChIKey: CXJJSSUOTUBMDL-UUILKARUSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.22, ALogP -0.8, HBA 5, HBD 6, PSA 143.26, QED 0.22
Compound (SMILES): N=C(NO)N/N=C/c1cccc(C(=N)N)n1
InChIKey: XUZCDPSBYWIXSC-UUILKARUSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 221.22, ALogP -0.8, HBA 5, HBD 6, PSA 143.26, QED 0.22
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)N)n1
InChIKey: SIUOZCCDCANIQD-YIXHJXPBSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 205.22, ALogP -0.82, HBA 4, HBD 5, PSA 137.02, QED 0.25
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCc1ccccc1O
InChIKey: WEQCXSQOTOYGII-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.49, ALogP 5.15, HBA 4, HBD 2, PSA 62.58, QED 0.45
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: RYSWOVLQLJFYGU-SKCDSABHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 3.5-4.6 uM
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.58, ALogP 5.75, HBA 2, HBD 2, PSA 51.89, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: LHGGYEWCVWOGFX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1
InChIKey: LBIOYXLVKZXBHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.84, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): C[C@@H](CCOc1nc(N)c2ncn(C3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)c1ccccc1
InChIKey: SMVWSEWROWANMH-XESWQGMKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): O[C@@H]1[C@@H](CO/C(S)=N/C2CCCCC2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: CSESPDVPHOWLJZ-AETFFUPWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.58, ALogP 1.28, HBA 11, HBD 4, PSA 136.14, QED 0.27
Compound (SMILES): CNCCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: BEPGJIBRVXQULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.47, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(O)c2)n1
InChIKey: GDVVTVMDKSDQLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.5, ALogP 3.45, HBA 6, HBD 3, PSA 127.31, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YZMQJVWDZXNEBA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 543.56, ALogP 2.92, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1
InChIKey: XTAIOACZZZEMPB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 412.36, ALogP 2.55, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)n1cc(CC2CN(Cc3ccccc3)CCC2O)c2ccccc21
InChIKey: WEFVJADSVQYLMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 4.1-6.4 uM
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.55, ALogP 4.85, HBA 5, HBD 1, PSA 54.7, QED 0.66
Compound (SMILES): CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: HWISMQLAUIIGRF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 260.3, ALogP 1.29, HBA 5, HBD 2, PSA 94.03, QED 0.84
Compound (SMILES): O=C1CCNC(=O)c2[nH]ccc21
InChIKey: AAPGLCCSVSGLFH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 164.16, ALogP 0.33, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)COC(C)=O
InChIKey: DWXJVUKDOLXSRK-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.58, ALogP 5.81, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccncc1
InChIKey: GKGQZMWDXTVJQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.84, ALogP 5.15, HBA 6, HBD 1, PSA 69.16, QED 0.47
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SCAGLYMBBLMFND-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.45, ALogP 4.84, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JTVILUUAQWQWBK-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.55, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWWXKGOURYFUSA-AETFFUPWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.51, ALogP 0.71, HBA 11, HBD 4, PSA 152.88, QED 0.48
Compound (SMILES): CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIKey: XPSQPHWEGNHMSK-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 243.31, ALogP 1.34, HBA 2, HBD 3, PSA 70.91, QED 0.74
Compound (SMILES): O=C1CCN(Cc2ccccc2)CC1Cc1c[nH]c2ccccc12
InChIKey: YDRMUTOHCRZGCL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity towards Tachykinin receptor 2 in hamster urinary bladder using [125I]neurokinin A as radioligand; Value ranges from 4.6-9.0 uM
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.42, ALogP 3.8, HBA 2, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)OC1=CCN(Cc2ccccc2)CC1Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIKey: UMICGKRYLVIYSJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 4.7-7.1 uM
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 554.62, ALogP 7.18, HBA 8, HBD 0, PSA 79.23, QED 0.25
Compound (SMILES): OC1CCN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: PJLJATQPGLLHMM-YMXDCFFPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Binding affinity towards Tachykinin receptor 3 in guinea pig cerebral cortex using [3H]senktide as radioligand; Value ranges from 8.2-9.4 uM
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 320.44, ALogP 3.59, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CCN1C(c1ccc(C(C)(C)C)cc1)c1cccc(O)c1
InChIKey: AHXMJVFHPCQZOY-XYXHBKGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 428.62, ALogP 5.99, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
InChIKey: GWGMHVNYPVDVIJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.36, ALogP 1.89, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2cc(CO)ccc2n3CCCO)Cc2ccccc2-1
InChIKey: NGAHBWQJAWAMQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.46, ALogP 3.48, HBA 4, HBD 3, PSA 74.49, QED 0.43
Compound (SMILES): Cc1ccc(F)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MVPSRHHEAKHSAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 312.35, ALogP 2.56, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): O=C1CCNC(=O)c2[nH]c(Br)cc21
InChIKey: INYSELGLAAADNH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.06, ALogP 1.09, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RQBJCPKLQFRGBI-MNNMKWMVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was tested for its potency to inhibit human Cathepsin G
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 513.56, ALogP 3.39, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUAVMGVSYJRNOX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 531.66, ALogP 3.87, HBA 6, HBD 3, PSA 130.6, QED 0.26
Compound (SMILES): Cn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: LWFBPJVVEKHBIQ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.27, ALogP 0.81, HBA 5, HBD 2, PSA 94.03, QED 0.83
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGLRSCIZYHXTBC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.52, ALogP 3.45, HBA 7, HBD 3, PSA 93.68, QED 0.72
Compound (SMILES): Cc1cc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c(Cl)c1
InChIKey: GKHFOISHQVVKRE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 342.83, ALogP 3.38, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): NC1=N/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIKey: ATBAETXFFCOZOY-QPJJXVBHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): O=C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1Cc1ccccc1
InChIKey: ABVRPWLCNGXHIF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Binding affinity towards Tachykinin receptor 2 in hamster urinary bladder using [125I]neurokinin A as radioligand; Value ranges from 2.6-11 uM
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.46, ALogP 3.76, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): O=C1CCN(C(=O)OCc2ccccc2)CC1Cc1ccccc1
InChIKey: LQKIVCPLRBDVNT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards NK-1 receptor in guinea pig cerebral cortex using [125I]-Bolton-Hunter substance P as radioligand; Value ranges from 7.3-8.8 uM
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.39, ALogP 3.46, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1F
InChIKey: AQQUQMYXZNSCJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 328.35, ALogP 2.26, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): Cc1cnc(/C(=C\c2cccc3ccccc23)CO)cc1OCc1ccccc1O
InChIKey: XDIGAZIPQVUPCR-XKZIYDEJSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.47, ALogP 5.36, HBA 4, HBD 2, PSA 62.58, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: HGNGRWBMZSEYMD-TXEYEHERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 504.72, ALogP 7.21, HBA 3, HBD 1, PSA 26.71, QED 0.29
Compound (SMILES): CC(C)SC[C@H](O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GBMATAYCACXBHU-BAPFKJLMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 681.94, ALogP 5.17, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): Cc1c(CNc2ccc(OC(F)F)cc2)cnc2nc(N)nc(N)c12
InChIKey: CYVDMZGABIMCRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.34, ALogP 2.71, HBA 7, HBD 3, PSA 111.97, QED 0.65
Compound (SMILES): Cc1c(CNc2cc(F)ccc2F)cnc2nc(N)nc(N)c12
InChIKey: ZBFSOJBOWAMDLZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 316.31, ALogP 2.39, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCc1c(CNc2cc(C)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: GOKMORWKJBBAEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 338.42, ALogP 2.68, HBA 7, HBD 3, PSA 111.97, QED 0.66
Compound (SMILES): CCCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMOKWPAQTJHXEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.8, ALogP 2.53, HBA 6, HBD 1, PSA 91.39, QED 0.67
Compound (SMILES): COc1cccc2c3c(c(C)nc12)CCN3Cc1ccccc1
InChIKey: MPOOERYIVIPUFA-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): Nc1nc(C2CCNC(=O)c3[nH]c(Br)c(Br)c32)c[nH]1
InChIKey: MRMGABUTBNWSLA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.05, ALogP 2.11, HBA 3, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): NC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: VTWHNVAKXBNGFV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation by activated human recombinant Raf
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.91, ALogP 1.64, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCc2c(C)nc3ccccc3c21
InChIKey: HCCJBFFJRILGGS-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.37, ALogP 4.55, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1
InChIKey: ORADRWKXLYIOGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.88, ALogP 5.82, HBA 6, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)cc3F)c2cc1OC
InChIKey: WTKCXIAUFZSYSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.3, ALogP 3.67, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCS)C(=O)O
InChIKey: FCQSTNHLUJUGNR-VJDHFPLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 800.97, ALogP 0.72, HBA 10, HBD 10, PSA 286.5, QED 0.06
Compound (SMILES): CCC1C2C(=O)c3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: DPCMDSRBULNETE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccc(F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: VEPJUZFEGMDEFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 312.35, ALogP 2.56, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): NCCc1c[nH]c2ccc(C3CCCC3)cc12
InChIKey: ZCKUFKOJCDUQRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 228.34, ALogP 3.33, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): Cc1ccccc1N1CCc2c(C)nc3c(O)cccc3c21
InChIKey: KPMCWEQOSCEPJP-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)c(C)c1
InChIKey: IILAIBOJQPWABN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.56, HBA 4, HBD 0, PSA 34.59, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: LPPLYAFRXXVJEO-LWEDLAQUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for its potency to inhibit human neutrophil elastase activity
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.52, ALogP 3.43, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C(=O)OCCO)(c3ccccc3)CC2)=C(C)N1
InChIKey: OSZRVROELVKVLK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 605.69, ALogP 2.39, HBA 9, HBD 4, PSA 177.13, QED 0.12
Compound (SMILES): CNC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: MDMZIJWDRSBMIS-RBUSVLPKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.36, ALogP -4.16, HBA 11, HBD 6, PSA 175.5, QED 0.28
Compound (SMILES): CCCOc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: DRXDVBBFZVLKSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): CCOc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: IOOOPIQISFLCNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.41, ALogP 2.52, HBA 8, HBD 3, PSA 121.2, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(F)(F)F
InChIKey: LINXOYYKWBSSSE-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 385.51, ALogP 6.81, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CC
InChIKey: FSBHLSINBYYIIF-PZSIIWHGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(I)cc3Cl)c2cc1OC
InChIKey: JFYMXKZGOAIKRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 441.66, ALogP 4.65, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc(I)cc3F)c2cc1OC
InChIKey: KEARPGNXFPCRCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.2, ALogP 4.13, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): C=CCNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RHDXFGHPTNYHFF-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.43, ALogP -0.44, HBA 11, HBD 4, PSA 152.88, QED 0.43
Compound (SMILES): CN(C)C(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HZRQQSCPAZVZIA-LFLXKQNJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.42, ALogP -0.66, HBA 11, HBD 3, PSA 144.09, QED 0.58
Compound (SMILES): CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
InChIKey: HAQIRIMIVLFYIX-ZFWWWQNUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.41, ALogP 1.6, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC=O
InChIKey: UAAYCFMPECWIOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 2.12, HBA 6, HBD 1, PSA 94.47, QED 0.63
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZHIOWBPYEDMEAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 588.75, ALogP 3.68, HBA 7, HBD 3, PSA 119.85, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ncc(-c3ccccc3)s2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZHGYBIMCRVCSW-LIOMHBHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 695.93, ALogP 4.6, HBA 8, HBD 4, PSA 118.03, QED 0.17
Compound (SMILES): Cc1cc(O)ccc1N1CCc2c(C)nc3ccccc3c21
InChIKey: HMBVZGJJMCCWHH-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.37, ALogP 4.25, HBA 3, HBD 1, PSA 36.36, QED 0.73