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: Antiproliferative activity against human MV4-11 cells assessed as inhibition of cell growth incubated for 48 hrs by resazurin staining based assay
- 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: CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
- Properties:
- ChEMBL ID: CHEMBL5614363
- Molecular weight: 446.64
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.16
- LogP: 5.37
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 315; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MALME-3M cells at 10 uM assessed as cell growth inhibition relative to control
- Assay organism: Homo sapiens
- Assay cell type: Malme-3M
- Target name: Malme-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1079419
- Molecule type: Small molecule
- Molecular weight: 466.46
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 161.39
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1082102
- Molecule type: Small molecule
- Molecular weight: 435.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 169.02
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Eyes absent homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3195222
- Molecule type: Small molecule
- Molecular weight: 420.81
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 117.62
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cc(Cl)c(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3189517
- Molecule type: Small molecule
- Molecular weight: 418.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.65
- LogP: 2.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast 20S constitutive proteasome beta-5
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337850
- Molecule type: Small molecule
- Molecular weight: 649.75
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 171.88
- LogP: 2.67
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.12

## 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 10700; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4293405
- Molecule type: Small molecule
- Molecular weight: 749.87
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 184.19
- LogP: 4.24
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for its binding affinity towards Glycine/NMDA receptor in rat cortical membranes using [3H]glycine as radioligand
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1nc2c(O)nc3cc(Cl)ccc3n2n1
- Properties:
- ChEMBL ID: CHEMBL79505
- Molecule type: Small molecule
- Molecular weight: 279.64
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.64
- LogP: 0.76
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: NNC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
- Properties:
- ChEMBL ID: CHEMBL83446
- Molecule type: Small molecule
- Molecular weight: 278.66
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.43
- LogP: 0.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Ras Farnesyltransferase enzyme from pig brain
- Assay organism: Sus scrofa
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)COP(=O)(O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL344875
- Molecule type: Small molecule
- Molecular weight: 673.85
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.13
- LogP: 5.21
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CP(=O)(O)OCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL138820
- Molecule type: Small molecule
- Molecular weight: 643.76
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.36
- LogP: 3.84
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of wild type CFTR (unknown origin) expressed in HEK293 cells at 10 uM by YFP fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL2010601
- Preferred name: IVACAFTOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 82.19
- LogP: 5.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## 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: NC(=O)c1ccc(-n2cnc3c(N)nc(NCCCc4ccccc4)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4788315
- Molecule type: Unknown
- Molecular weight: 387.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.74
- LogP: 2.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of MERTK
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Mer
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3609749
- Molecule type: Small molecule
- Molecular weight: 514.48
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.07
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4458424
- Preferred name: BAY-899
- Molecule type: Unknown
- Molecular weight: 459.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.24
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to APC (unknown origin) at 30 degC by ITC method
- Assay organism: Homo sapiens
- Target name: Adenomatous polyposis coli protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4171050
- Molecule type: Small molecule
- Molecular weight: 884.94
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 350.85
- LogP: -0.93
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4164672
- Molecule type: Small molecule
- Molecular weight: 900.94
- Heavy atoms: 64
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 371.08
- LogP: -1.96
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: DPPH radical scavenging activity at 10 ug after 30 mins by TLC
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC/C=C/CCCCCCCCCCCCC[C@@]1(O)CC(=O)C=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL478947
- Molecule type: Small molecule
- Molecular weight: 364.57
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.64
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## 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: CC/C=C/CCCCCCCCCCCCCc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL478593
- Preferred name: CARDONOL 13
- Molecule type: Small molecule
- Molecular weight: 330.56
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.58
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccc3c4c(c(NCc5cn(CCS[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)cc(c24)C(=O)N1CCN1CCOCC1)C(=O)N(CCN1CCOCC1)C3=O
- Properties:
- ChEMBL ID: CHEMBL5173053
- Molecular weight: 810.89
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 232.59
- LogP: -1.57
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35700; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1C(=O)c2ccc3c4c(c(NCc5cn(CCS[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
- Properties:
- ChEMBL ID: CHEMBL5198659
- Molecular weight: 754.87
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 214.13
- LogP: -0.33
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phototoxic effect in UV light irradiated mouse assessed as number of mouse bearing erythema at 140 mg/kg, after 24 hrs relative to control
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1COc2c(N3CCSCC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL401623
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 114.91
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## 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: CC1COc2c(N3CCN(C(=O)c4ccco4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL255323
- Molecule type: Small molecule
- Molecular weight: 441.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.22
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(OC)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
- Properties:
- ChEMBL ID: CHEMBL2323581
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.63
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.82

## 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: CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
- Properties:
- ChEMBL ID: CHEMBL2323579
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.82
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
- Assay organism: Oryctolagus cuniculus
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX15
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(S(=O)(=O)NCCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL391039
- Molecule type: Small molecule
- Molecular weight: 523.72
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.08
- LogP: 6.46
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL235069
- Molecule type: Small molecule
- Molecular weight: 503.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.56
- LogP: 3.61
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against BT474C cells
- Assay organism: Homo sapiens
- Assay cell type: BT474C
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
- Properties:
- ChEMBL ID: CHEMBL250132
- Molecule type: Small molecule
- Molecular weight: 507.98
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.7
- LogP: 4.22
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL249928
- Molecule type: Small molecule
- Molecular weight: 493.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.7
- LogP: 3.83
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.89