jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in Leghorn chicken fertilized egg chorioallantoic membrane assessed as reduction in number of blood vessels at 4 ug measured after 4 days by microscopic analysis
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4559596
- Molecule type: Unknown
- Molecular weight: 426.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.45
- LogP: 4.27
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## 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: CSc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456027
- Molecule type: Unknown
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MG-63 cells assessed as reduction in cell viability incubated in dark for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MG-63
- Target name: MG-63
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CN(c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)S(=O)(=O)c2ccc(F)cc2F)c([N+](=O)[O-])cc1OC
- Properties:
- ChEMBL ID: CHEMBL5094345
- Molecule type: Unknown
- Molecular weight: 737.74
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 165.34
- LogP: 6.17
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1838; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4527563
- Molecule type: Unknown
- Molecular weight: 542.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.53
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H]2CCCN2[C@@]2(C(=O)Nc4ccccc42)[C@H]3c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5400883
- Molecular weight: 534.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13380; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MV4-11 cells assessed as cleavage of PARP measured after 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5169455
- Molecular weight: 841.92
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 221.03
- LogP: 4.26
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## 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: Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5172487
- Molecular weight: 877.95
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 221.03
- LogP: 5.51
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccoc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL52857
- Molecule type: Small molecule
- Molecular weight: 419.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.3
- LogP: 6.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1cccnc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL54180
- Molecule type: Small molecule
- Molecular weight: 430.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.05
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: sn-1-specific diacylglycerol lipase ABHD11
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N1CCOCC1)n1nnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1490250
- Molecule type: Small molecule
- Molecular weight: 232.24
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 0.73
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## 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 IC50; value 18; units nM; comment active

## Query Molecule B
- Canonical SMILES: COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1869321
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by SRB 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: COCC(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C(O)C(=O)C(C(C)C)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL3814907
- Molecule type: Small molecule
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL235195
- Preferred name: TAXODIONE
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.31
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells at 0.5 uM after 48 hrs by Annexin V-FITC/propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)C1CC(C(CC)(CC)c2ccc(CCC(O)(CC)CC)c(C)c2)=CN1CC
- Properties:
- ChEMBL ID: CHEMBL4534994
- Molecule type: Unknown
- Molecular weight: 513.81
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 5.97
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.29

## 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: CCN(CC)CCNC(=O)C1CC=C(C(CC)(CC)c2ccc(/C=C/C(C)(O)CC)c(C)c2)N1CC
- Properties:
- ChEMBL ID: CHEMBL4574608
- Molecule type: Unknown
- Molecular weight: 497.77
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.81
- LogP: 5.66
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Signal transducer and activator of transcription 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
- Properties:
- ChEMBL ID: CHEMBL5420269
- Molecular weight: 611.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.25
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2scnc2c1
- Properties:
- ChEMBL ID: CHEMBL5438554
- Molecular weight: 749.8
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.45
- LogP: 5.39
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MEK using fluorescein-labelled Erk-tide as substrate after 20 mins by IMAP assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3Cl)c(C(N)=O)c2C1
- Properties:
- ChEMBL ID: CHEMBL1933923
- Molecule type: Small molecule
- Molecular weight: 489.77
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NOC[C@H](O)CO)c2C1
- Properties:
- ChEMBL ID: CHEMBL1933935
- Molecule type: Small molecule
- Molecular weight: 563.39
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.92
- LogP: 2.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KBV1 cells expressing MDR1 by MTA assay
- Assay organism: Homo sapiens
- Assay cell type: KB-V1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cccc(n2)-c2nc(co2)-c2nc1co2
- Properties:
- ChEMBL ID: CHEMBL1087738
- Molecule type: Small molecule
- Molecular weight: 535.48
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 175.21
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: O=C1NCc2cccc(c2)CNC(=O)c2coc(n2)-c2coc(n2)-c2cc(Br)cc(n2)-c2nc(co2)-c2nc1co2
- Properties:
- ChEMBL ID: CHEMBL1099038
- Molecule type: Small molecule
- Molecular weight: 614.37
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 175.21
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
- Assay organism: Homo sapiens
- Assay cell type: JEG-3
- Target name: Steryl-sulfatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(N(Cc2ccc3c(Br)c(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3622064
- Molecule type: Small molecule
- Molecular weight: 499.35
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 127.13
- LogP: 3.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 205; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
- Properties:
- ChEMBL ID: CHEMBL518761
- Molecule type: Small molecule
- Molecular weight: 434.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.89
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphorylation after 2 hrs
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase; ERK1/ERK2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1cccc(Cl)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL4452853
- Molecule type: Unknown
- Molecular weight: 448.92
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.76
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3544964
- Preferred name: RAVOXERTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 440.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.86
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against cabbage looper assessed as body tremors dosed by ingestion from leaf after 18 hrs by lepidopteran limited ingestion exposure assay
- Assay organism: Trichoplusia ni
- Target name: Trichoplusia ni
- Target type: ORGANISM
- Target organism: Trichoplusia ni

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL473074
- Preferred name: CYCLOASPEPTIDE A
- Molecule type: Small molecule
- Molecular weight: 641.77
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 148.15
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.33

## 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: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL510253
- Preferred name: CYCLOASPEPTIDE E
- Molecule type: Small molecule
- Molecular weight: 625.77
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.92
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated nitric oxide production after 24 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
- Properties:
- ChEMBL ID: CHEMBL243796
- Preferred name: KURARINONE
- Molecule type: Small molecule
- Molecular weight: 438.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26600; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O
- Properties:
- ChEMBL ID: CHEMBL3600408
- Molecule type: Small molecule
- Molecular weight: 422.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5