lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCOCCCN
InChIKey: KRPRVQWGKLEFKN-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 132.21, ALogP -0.3, HBA 3, HBD 2, PSA 61.27, QED 0.49
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIKey: RUDHABLOJWIPEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.27, ALogP 5.44, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2n2cncc12
InChIKey: MJAIIJJURJPNPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 290.33, ALogP 3.63, HBA 5, HBD 1, PSA 51.45, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C(C)(C)C)c1C
InChIKey: QXJMSZDXBBMLGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 522.63, ALogP 5.42, HBA 7, HBD 1, PSA 118.54, QED 0.34
Compound (SMILES): OC(c1ccc(F)cc1)(c1cncnc1)C1CC1
InChIKey: SITVKQLSCKELFI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4197.59 nM (pChEMBL 5.380000114440918)
Descriptors: MW 244.27, ALogP 2.26, HBA 3, HBD 1, PSA 46.01, QED 0.9
Compound (SMILES): Cc1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: MCHFVMZJGMVKRA-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)O[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: UPESQNYYLQPHME-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1nc2nc(N)nc(N)c2nc1C
InChIKey: NBGMCAGDMQPEBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 6
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 2, PSA 103.6, QED 0.61
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)C3C2CS[C@H]3CCCCCO)c1
InChIKey: SEMIAZTZYZFJPX-QLLQDVQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 494.66, ALogP 4.93, HBA 5, HBD 1, PSA 77.92, QED 0.27
Compound (SMILES): O=C1N(Cc2ccccc2)C2CS[C@@H](CCCCCO)C2N1Cc1ccccc1
InChIKey: BYQGXFAPJUCLFA-KOENEWCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.58, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CC(C)CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: FSQVFORGYDYVOK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.36, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: QDCUOCIUFBRJEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CC(C)C(O)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: RKLCNSACPVMCDV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 262.74, ALogP 3.02, HBA 3, HBD 1, PSA 46.01, QED 0.92
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)C1CC1
InChIKey: GHALJIWVFQMGND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5701.64 nM (pChEMBL 5.239999771118164)
Descriptors: MW 260.72, ALogP 2.78, HBA 3, HBD 1, PSA 46.01, QED 0.92
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DFSTZAKEISRAOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.41, ALogP 3.6, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NAWWYLUQZOLWBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: KFMKDAFANAIVEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 351.26, ALogP 4.61, HBA 4, HBD 0, PSA 60.96, QED 0.39
Compound (SMILES): Cc1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: IMZAFOWPUFTKBQ-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: TTZNQDOUNXBMJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2F)cc1
InChIKey: IEZXKXSCRRMNQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(F)c2)cc1
InChIKey: CPCDNKFXSPUXSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1=CCc1cc(Cl)ccc12
InChIKey: UZVKWKIMAVUXSA-OAHLLOKOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 261.75, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCC[C@H]1C(=O)O
InChIKey: PTLWNCBCBZZBJI-UHNVWZDZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 173.17, ALogP -0.48, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(/C=N/O)n32)c1OC
InChIKey: FMERENLGLNORBO-AUEPDCJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 411.85, ALogP 4.41, HBA 8, HBD 2, PSA 93.27, QED 0.29
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C=O)n32)c1OC
InChIKey: DEEHOAGFANXKQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.83, ALogP 4.42, HBA 7, HBD 1, PSA 77.75, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(Cl)c2-c2ccccc2)cc1
InChIKey: AJYWXMJXJSEWLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 333.8, ALogP 2.84, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(O)c2-c2ccccc2)cc1
InChIKey: BCKFRHIUIGWJAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.35, ALogP 2.91, HBA 5, HBD 2, PSA 98.21, QED 0.73
Compound (SMILES): COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
InChIKey: HUTDUHSNJYTCAR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 256.31, ALogP 2.13, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): OC(c1ccc(Br)cc1)(c1cncnc1)C1CC1
InChIKey: SGXIWKLQNYDIKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5395.11 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.18, ALogP 2.89, HBA 3, HBD 1, PSA 46.01, QED 0.95
Compound (SMILES): CCOC(=O)CCCN(C(=O)c1ccccc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1
InChIKey: WIWALDIXWQMRFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 627.71, ALogP 5.29, HBA 10, HBD 0, PSA 125.1, QED 0.18
Compound (SMILES): Cn1nnnc1-c1ccccc1-c1ccc(Cn2cnc3ccc(N(C(=O)c4ccccc4)c4ccccc4)cc3c2=O)cc1
InChIKey: YNFAAQMACYFJII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT1 receptor in rabbit aorta
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 589.66, ALogP 6.28, HBA 8, HBD 0, PSA 98.8, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSQLZYPQFJIORU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.39, ALogP 3.13, HBA 5, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): O=C(O)C1CN(CP(=O)(O)O)CCN1
InChIKey: ILRBBHJXTYIHTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.15, ALogP -1.52, HBA 4, HBD 4, PSA 110.1, QED 0.43
Compound (SMILES): Cc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: PIBKMDNTXVBQNJ-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: ZDIDRUYEHQWJIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(CCCO)n32)c1OC
InChIKey: ZMKPRFLOBXQPQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.9, ALogP 4.53, HBA 7, HBD 2, PSA 80.91, QED 0.45
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@H]12
InChIKey: KTBSRSVHEOTHLD-DZGCQCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): Cc1cccc(C)c1Nc1nc2ccccc2n2cncc12
InChIKey: IITXHDUVJMZOJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.35, ALogP 4.24, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): NC(C/C=C(/c1ccc(F)cc1F)c1ccccc1-c1ccccc1)C(=O)[O-].[Na+]
InChIKey: PUEYPMMRDMKBJO-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): Cc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: KVBFOISSXOCORH-XHIXCECLSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 317.34, ALogP 3.51, HBA 2, HBD 2, PSA 63.32, QED 0.89
Compound (SMILES): NC(C/C=C(\c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-].[Na+]
InChIKey: SONCIDWBSHPXGE-NNTHFVATSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.41, ALogP 4.87, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): O=C1N(Cc2cccc(Br)c2)C2CS[C@@H](CCCCCO)C2N1Cc1cccc(Br)c1
InChIKey: IBYZRDDCLKLHMW-KOENEWCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.37, ALogP 6.05, HBA 3, HBD 1, PSA 43.78, QED 0.3
Compound (SMILES): NC(Cc1ccc(CP(=O)(O)O)cc1)C(=O)O
InChIKey: SAQLLHDEEMZENJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2 domain in in-silico screening
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.2, ALogP 0.32, HBA 3, HBD 4, PSA 120.85, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(F)c2-c2ccccc2)cc1
InChIKey: FUHLJNQTSZQWBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: FEXGKMNZRBMJMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.4, ALogP 3.95, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): Nc1ccc(C2CCC(=O)NC2=O)cc1
InChIKey: JVJPHIBFEJRVNE-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.23, ALogP 0.79, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C(O)C(C)C)n32)c1OC
InChIKey: WCAVDBXLKQOHQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.93, ALogP 5.29, HBA 7, HBD 2, PSA 80.91, QED 0.42
Compound (SMILES): COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C(C)O)n32)c1OC
InChIKey: ADUGTJKWTKCYBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.88, ALogP 4.66, HBA 7, HBD 2, PSA 80.91, QED 0.5
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2N(C)C)C1
InChIKey: LSYZHBPXGYVTPN-PMLIRHLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 864.06, ALogP 1.36, HBA 8, HBD 9, PSA 272.02, QED 0.03
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): Brc1ccccc1Sc1nc2ccccc2n2cncc12
InChIKey: DLLKEDLJDUTCCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 356.25, ALogP 4.8, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): Brc1ccccc1Nc1nc2ccccc2n2ccnc12
InChIKey: SXQZAURNDPEPAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CC(C)c1cccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)c1.[Na+]
InChIKey: KSOUQKINHNISKU-OHGISNTKSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.39, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CN(C)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QSKAZCNCPOMALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.42, ALogP 3.27, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): COC(=O)CCCC[C@@H]1SCC2C1N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1
InChIKey: MZACSVPOKSOSQP-MHIUNMELSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 596.38, ALogP 6.24, HBA 4, HBD 0, PSA 49.85, QED 0.2
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QONAWCBVRKXWKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.45, ALogP 3.93, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: XRHRZRHLXNWUTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(F)(F)F)c1C
InChIKey: CLLGOUWASYEJSI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 520.53, ALogP 5.41, HBA 7, HBD 1, PSA 101.47, QED 0.33
Compound (SMILES): N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: RWFQVGQYGYLUOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.25, ALogP 3.37, HBA 5, HBD 1, PSA 101.77, QED 0.74
Compound (SMILES): Cc1ccc(C(O)(c2ccccc2)c2cncnc2)cc1C
InChIKey: QKRFFDDAXWWNEI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 290.37, ALogP 3.38, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)c(Cl)c1
InChIKey: NIHUFSCGSUFGST-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2cncnc2)cc1
InChIKey: QYEGTISZRWIKGU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 89.15, QED 0.59
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PPJJDRHEENWOPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NLHICQCHEWUHCR-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.47, ALogP 3.48, HBA 7, HBD 1, PSA 92.32, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
InChIKey: GWKIGBPJRYWOIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.35, ALogP 2.91, HBA 5, HBD 2, PSA 98.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YLMZYVZMVKJGOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.35, ALogP 3.11, HBA 6, HBD 1, PSA 121.12, QED 0.52
Compound (SMILES): O=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: XDUINQTYZZSOSK-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.59, ALogP 4.26, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: DMYSIIFBWILMSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1
InChIKey: OZFSWVOEXHGDES-INIZCTEOSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.52, ALogP 3.92, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UEDYWDJWTZVWJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.37, ALogP 2.79, HBA 5, HBD 2, PSA 104, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YUDKAOHWTPCIOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)s2)cc1
InChIKey: TVETVUKIGCRVNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.28, ALogP 4.03, HBA 5, HBD 1, PSA 77.98, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccncc2)cc1
InChIKey: OKOUBBVDQFHAAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): COc1ccc(C(O)(c2ccccc2)c2cncnc2)cc1
InChIKey: PQTZEFFQCPAEDV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 292.34, ALogP 2.77, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(OC)c1
InChIKey: BCMQURZZONLYKB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@@H]21
InChIKey: WQBIOEFDDDEARX-OLZOCXBDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): OC(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1cncnc1
InChIKey: RFFUZOIHRIEKIC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.31, ALogP 3.78, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: NMOJAXQDSULNMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.27, ALogP 2.59, HBA 5, HBD 2, PSA 121.07, QED 0.69
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
InChIKey: NHOWDZOIZKMVAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.2, ALogP 4.07, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): COC(=O)CCCC[C@H]1C2C(CS1(=O)=O)N(Cc1cccc(Br)c1)C(=O)N2Cc1cccc(Br)c1
InChIKey: FAJDYRCRPWTHCR-MHIUNMELSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 628.38, ALogP 4.92, HBA 5, HBD 0, PSA 83.99, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: BBOGYKPAKFQZFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)s2)cc1
InChIKey: BKFJGWJMNRLCOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.83, ALogP 3.92, HBA 5, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): Cc1cc(NCc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)no1
InChIKey: FAXAQTJCDNWXMJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 505.56, ALogP 5.32, HBA 9, HBD 2, PSA 136.29, QED 0.29
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2ccncn2)c1C
InChIKey: VHHUBYWYNJXLPT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 502.56, ALogP 4.82, HBA 9, HBD 2, PSA 136.04, QED 0.31
Compound (SMILES): COCCCCCN1C(=O)N(CCCCCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: HIMYXPUMLAHVRJ-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 526.72, ALogP 4.3, HBA 5, HBD 2, PSA 82.47, QED 0.32
Compound (SMILES): NCCCCN1C(=O)N(CCCCN)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: TXGJUFAVGDYSPH-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 468.64, ALogP 2.15, HBA 5, HBD 4, PSA 116.05, QED 0.36
Compound (SMILES): C[n+]1ccccc1/C=N/O.[Cl-]
InChIKey: HIGSLXSBYYMVKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 25720 nM (pChEMBL 4.590000152587891)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XBYFQVLYCKAZJI-BRQYEDPGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2838.16
Compound (SMILES): C/C(=C\C(N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-DUXPYHPUSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]CPP binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: OCYZFOMLYIWENI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 314.75, ALogP 3.55, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: PBJIUWJHFIQGEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 82.04 nM (pChEMBL 7.090000152587891)
Descriptors: MW 329.23, ALogP 5.14, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@@H]12
InChIKey: KTBSRSVHEOTHLD-UKRRQHHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Br)c2ccccc12
InChIKey: BCFBGMFQLQASNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine D3 receptors in rat striatum by [3H]-spiperone displacement.
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.39, ALogP 4.07, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIKey: XEWAXRCPHFULFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.35, ALogP 2.02, HBA 5, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UUGSJYRNELHGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 2.2, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): O=C(O)CCCCCN1C(=O)N(CCCCCC(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: XGEGDSLAQZJGCW-HHGOQMMWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 554.68, ALogP 3.96, HBA 5, HBD 4, PSA 138.61, QED 0.23
Compound (SMILES): O=C1N(CCCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCCO
InChIKey: ULBYZNDXPCBOLF-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.77, ALogP 4.55, HBA 5, HBD 4, PSA 104.47, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
InChIKey: FUSDVOSGGMBSMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.41, ALogP 4.11, HBA 6, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CC(C)C1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: FUGUHLNOINKKGZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 1.6, HBA 3, HBD 2, PSA 72.19, QED 0.61
Compound (SMILES): COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O
InChIKey: VJTXQHYNRDGLON-LTGZKZEYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 544.77, ALogP 4.09, HBA 11, HBD 2, PSA 135.71, QED 0.13
Compound (SMILES): Cc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: PVROLXTXTZFNQT-FOWTUZBSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 248.33, ALogP 4.21, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2n2cncc12)c1ccccc1Br
InChIKey: XNIHAMBAAAGVDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.21, ALogP 3.9, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): CNCC(O)c1ccc(O)c2nc(O)sc12
InChIKey: AWWPNKWNJLNEKN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 240.28, ALogP 0.96, HBA 6, HBD 4, PSA 85.61, QED 0.64
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2N(C)C(=O)CC(C)(C)C)c1C
InChIKey: AXFKGEZDVMCYEO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 522.63, ALogP 5.81, HBA 7, HBD 1, PSA 118.54, QED 0.33
Compound (SMILES): N#Cc1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: BOPOHXPRWJFEFJ-FJUODKGNSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 3.07, HBA 3, HBD 2, PSA 87.11, QED 0.88
Compound (SMILES): CCC(C)C(NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIKey: IEVZTPJUFMSHHO-UOBIKFCOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase 24.16
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.52, ALogP 1.5, HBA 5, HBD 5, PSA 144.83, QED 0.25