jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: RLE
- Target name: P2X purinoceptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2nc(NCC(C)(C)c3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL2011110
- Molecule type: Small molecule
- Molecular weight: 485.03
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.67
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2057; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2nc(NCc3cc4ccccc4cn3)c3c(n2)C(=O)N(C(C)C)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL2011126
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.56
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
- Target name: Sodium channel protein type 1 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(S(=O)(=O)Nc2cccc(F)n2)c(F)cc1NCc1ccccc1CN(C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5893518
- Molecular weight: 489.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.22
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16735; units nM; pChEMBL 4.78; comment 1274201

## Query Molecule B
- Canonical SMILES: Cc1nc(S(=O)(=O)Nc2cscn2)ccc1NCc1c(F)cccc1CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5862404
- Molecular weight: 461.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.22
- LogP: 3.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells at 100 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCC(=O)CC(C)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3402177
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.18
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(CCc2cc(C)n[nH]2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3400749
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.14
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5HT1A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4214975
- Molecule type: Small molecule
- Molecular weight: 439.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.4
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL4216117
- Molecule type: Small molecule
- Molecular weight: 435.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.4
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1705984
- Molecule type: Small molecule
- Molecular weight: 364.5
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.6
- LogP: 4.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 32000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1732877
- Molecule type: Small molecule
- Molecular weight: 433.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.6
- LogP: 6.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human RKO cells assessed as inhibition of cell proliferation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)OCc1cc(O)cc(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5208442
- Molecular weight: 514.7
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76880; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: COc1cc(COC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5174890
- Molecular weight: 558.76
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 5.12
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PDGFR beta
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
- Properties:
- ChEMBL ID: CHEMBL207858
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 68.88
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 458; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL206915
- Molecule type: Small molecule
- Molecular weight: 324.77
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.88
- LogP: 4.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 5-lipoxygenase was evaluated in human polymorphonuclear leukocytes stimulated by calcium ionophore A-23187 for formation of 5-HETE; NA means Not active
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/C(CCC/C=N/O)OC
- Properties:
- ChEMBL ID: CHEMBL88814
- Molecule type: Small molecule
- Molecular weight: 319.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.82
- LogP: 5.83
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCC\C=C/C=C/C=C/C(O)CCC/C=N/O
- Properties:
- ChEMBL ID: CHEMBL90505
- Molecule type: Small molecule
- Molecular weight: 307.48
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.82
- LogP: 5.4
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OCILY17R cells after 48 hrs by luminometric analysis in presence of HS5 bone marrow stromal cells
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2036659
- Molecule type: Small molecule
- Molecular weight: 708.67
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 232.65
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47400; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL498888
- Preferred name: DICERANDROL B
- Molecule type: Small molecule
- Molecular weight: 708.67
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 232.65
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ATP-competitive inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate and varying levels of ATP by ADP-glo luminescence assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4ccccc4F)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4752141
- Molecule type: Unknown
- Molecular weight: 334.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.7
- LogP: 3.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.6; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4764756
- Molecule type: Unknown
- Molecular weight: 350.81
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.7
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of claudin-4 protein expression in porcine IPEC-J2 cells at 20 uM after 6 days by Western blot analysis
- Assay organism: Sus scrofa domesticus
- Assay cell type: IPEC-J2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@H]3O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC[C@H]1OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@@H]3O)[C@@H]1OC2=O
- Properties:
- ChEMBL ID: CHEMBL4789553
- Molecule type: Unknown
- Molecular weight: 1869.27
- Heavy atoms: 134
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 52
- TPSA: 899.36
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 19
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)O[C@H]1[C@@H]3O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC[C@H]1OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@@H]3O)[C@@H]1OC2=O
- Properties:
- ChEMBL ID: CHEMBL4758950
- Molecule type: Unknown
- Molecular weight: 1869.27
- Heavy atoms: 134
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 52
- TPSA: 899.36
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 19
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa at 100 ug/ml after 18 hrs by cup plate method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCN1C(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1253973
- Molecule type: Small molecule
- Molecular weight: 433.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 129.57
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])o1)N1CCN(C2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1254160
- Molecule type: Small molecule
- Molecular weight: 523.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 153.96
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3C-like protease
- Target type: SINGLE PROTEIN
- Target organism: Infectious bronchitis virus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F
- Properties:
- ChEMBL ID: CHEMBL1301700
- Molecule type: Small molecule
- Molecular weight: 400.83
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.13
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2796; units nM; pChEMBL 5.55; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1491319
- Molecule type: Small molecule
- Molecular weight: 449.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.08
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)-6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccccc4)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3786325
- Molecule type: Small molecule
- Molecular weight: 762.72
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.32
- LogP: 7.76
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3786945
- Molecule type: Small molecule
- Molecular weight: 639.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.08
- LogP: 7.24
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.77