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: Cytotoxicity against human HL60 cells assessed as decrease in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=N)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4062605
- Molecule type: Small molecule
- Molecular weight: 363.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.9
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cl.N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4104996
- Molecule type: Small molecule
- Molecular weight: 377.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor TYRO3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2c(Br)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4285809
- Molecule type: Small molecule
- Molecular weight: 538.31
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4277499
- Molecule type: Small molecule
- Molecular weight: 459.41
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HT29 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](c2nc(C(N)=O)cs2)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL375197
- Molecule type: Small molecule
- Molecular weight: 301.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.77
- LogP: -1.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL108358
- Preferred name: TIAZOFURIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 260.27
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.9
- LogP: -1.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BS1 mouse assessed as occurrence of liver lesions at 250 mg/kg, ip
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C
- Properties:
- ChEMBL ID: CHEMBL485797
- Molecule type: Small molecule
- Molecular weight: 423.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 102.37
- LogP: 1.76
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C
- Properties:
- ChEMBL ID: CHEMBL486394
- Preferred name: SCORPIOIDINE
- Molecule type: Small molecule
- Molecular weight: 381.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.3
- LogP: 1.19
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphoglycerate mutase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 50.02; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
- Properties:
- ChEMBL ID: CHEMBL3335789
- Molecule type: Small molecule
- Molecular weight: 463.39
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.77
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive reversible inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate assessed as inhibition constant by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)CCn1cc(CO[C@@H]2O[C@H](Cn3cc(CS(=O)(=O)O)nn3)[C@@H](O)[C@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL5175935
- Molecular weight: 484.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 229.08
- LogP: -3.19
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](S(=O)(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5194463
- Molecular weight: 306.3
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.69
- LogP: -1.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1F)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5400139
- Molecular weight: 542.49
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 1.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.1; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5398789
- Molecular weight: 518.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 0.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human DU-145 cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)C(=Cc2cn(Cc3cn(-c4ccc(Cl)cc4)nn3)c3ncccc23)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5639753
- Molecular weight: 463.88
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.13
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22580; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CC1(C)OC(=O)C(=Cc2cn(Cc3cn(-c4cc(Cl)cc(Cl)c4)nn3)c3ncccc23)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5647113
- Molecular weight: 498.33
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.13
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U87-TxR cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U87-TxR
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4793784
- Molecule type: Unknown
- Molecular weight: 454.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 4
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8410; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4792536
- Molecule type: Unknown
- Molecular weight: 476.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis n human T24 cells assessed as upregulation of Bak levels at 0.5 to 1 uM after 18 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN3CCC(N)CC3)c(O)c(c1-4)C2=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4167935
- Molecule type: Small molecule
- Molecular weight: 561.46
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 144.32
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## 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: Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CNC(C)(C)C)c(O)c(c1-4)C2=O
- Properties:
- ChEMBL ID: CHEMBL4161088
- Molecule type: Small molecule
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.09
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interaction using a Brca1/Bard1 BiLC Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485346, AID488776]
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1342070
- Molecule type: Small molecule
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97
- LogP: 2.33
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97; comment Active

## Query Molecule B
- Canonical SMILES: CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1459746
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK2 (unknown origin) by ATP competition assay
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(-c2cnco2)nc(-c2cnc(-c3cccc(-c4cccc(-c5ncc(-c6cccc(-c7cnco7)n6)o5)n4)n3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL4284890
- Molecule type: Small molecule
- Molecular weight: 578.55
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 155.68
- LogP: 6.89
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 851; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1cc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)nc(-c2ncc(-c3ccc(-c4cnco4)cn3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL4282551
- Molecule type: Small molecule
- Molecular weight: 588.58
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 155.26
- LogP: 5.77
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of differentiation in human HL-60 cells assessed as upregulation of CD11b response incubated for 4 days by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2cc(-c3cnc4c(NS(C)(=O)=O)cc(-c5ccc(F)cc5)cn34)ccc21
- Properties:
- ChEMBL ID: CHEMBL5624971
- Molecular weight: 435.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.29
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3c(NC=O)cc(-c4ccccc4OC)cn23)cn1
- Properties:
- ChEMBL ID: CHEMBL5630620
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.75
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL578778
- Molecule type: Small molecule
- Molecular weight: 463.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 156.71
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL565956
- Molecule type: Small molecule
- Molecular weight: 462.42
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 150.87
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism assessed as recombinant human CYP2C19-mediated metabolite formation
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
- Properties:
- ChEMBL ID: CHEMBL4095741
- Molecule type: Small molecule
- Molecular weight: 436.83
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4068397
- Molecule type: Small molecule
- Molecular weight: 422.8
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1