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: Effect of EGFR protein expression in human DU145 cell at 48 hrs IC50 treated for every week for 56 days by Western immunoblotting analysis
- 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: COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
- Properties:
- ChEMBL ID: CHEMBL4092588
- Molecule type: Small molecule
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.07
- LogP: 2.94
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## 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: COc1ccc(CNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCc2ccc(OC)c(OC)c2OC)C4=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4444654
- Molecule type: Unknown
- Molecular weight: 740.81
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 154.2
- LogP: 4.44
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cryptococcus neoformans (Sanfelice) Vuillemin ATCC 90112 assessed as diameter of inhibition zone at 1 ug/disk after 48 to 72 hrs by paper disk assay
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: CCOC1C(C(=O)[C@H]2[C@@H](/C(C)=C/C(C)CC)C(C)=C[C@@]3(C)C[C@@H](C)CC[C@H]23)C(=O)NC1(O)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL501712
- Preferred name: TALAROCONVOLUTIN C
- Molecule type: Small molecule
- Molecular weight: 551.77
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.86
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.26

## 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: CCC(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL524534
- Preferred name: TALAROCONVOLUTIN B
- Molecule type: Small molecule
- Molecular weight: 505.7
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL341376
- Molecule type: Small molecule
- Molecular weight: 373.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.14
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.81; units nM; pChEMBL 9.09

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL141550
- Molecule type: Small molecule
- Molecular weight: 439.26
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.35
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for CLK2; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL101253
- Preferred name: VATALANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2058 cells assessed as inhibition of formazan formation at day 5 by measuring absorbance at 430 nm
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1076876
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.95
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1086888
- Molecule type: Small molecule
- Molecular weight: 299.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.38
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in rat PC12 cells at 200 uM after 24 hrs by trypan blue exclusion assay in presence of caspase-3 inhibitor C3-I
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(Cc2ccccc2)CC1)NNC(=O)CN(Cc1ccccn1)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2414195
- Molecule type: Small molecule
- Molecular weight: 487.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.7
- LogP: 1.44
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## 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: Cc1ncc(CO)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL2414196
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.29
- LogP: 0.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-luciferase gene reporter assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL360648
- Molecule type: Small molecule
- Molecular weight: 600.79
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.98
- LogP: 4.27
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## 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 EC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL603708
- Molecule type: Small molecule
- Molecular weight: 446.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 6.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Raji cells assessed as cell viability by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1CCN(c2c3ccccc3nc3c2[nH]c2ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL2178565
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.4
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1c2ccccc2c2nc3ccccc3c(N3CCN(CCN(C)C)CC3)c21
- Properties:
- ChEMBL ID: CHEMBL2178559
- Molecule type: Small molecule
- Molecular weight: 458.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 30.78
- LogP: 3.98
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of glucose oxidation by the compound in isolated rat fat cells
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)C3=N)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL175184
- Molecule type: Small molecule
- Molecular weight: 484.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.8
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1
- Properties:
- ChEMBL ID: CHEMBL175262
- Molecule type: Small molecule
- Molecular weight: 420.58
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.57
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: 24 hour HeLa Cytotox assay Measured in Cell-Based System Using Plate Reader - 2117-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL1375215
- Molecule type: Small molecule
- Molecular weight: 381.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 61.88
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## 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 AC50; relation =; value 122264; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
- Properties:
- ChEMBL ID: CHEMBL1567396
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to gag polyprotein Q369H mutant in HIV1 NLRepRlucP373S infected in human MT2 cells assessed as inhibition of viral maturation after 4 to 5 days in presence of 10% fetal bovine serum by dual-luciferase reporter assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3827379
- Preferred name: BMS-955176
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 691.04
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 8.11
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL404519
- Preferred name: BEVIRIMAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 584.84
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.9
- LogP: 8.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in Colony-bred Chinese Bama minipig liver microsomes treated with 100 uM cinobufagin at 37 degC after 30 mins by UFLC-ESI-MS analysis in presence of NADPH-generating system
- Assay organism: Sus scrofa
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
- Properties:
- ChEMBL ID: CHEMBL517341
- Preferred name: CINOBUFOTALIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 2.91
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.52

## 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: CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
- Properties:
- ChEMBL ID: CHEMBL3526207
- Molecule type: Small molecule
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## 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=C1CCC(N2C(=O)c3ccc(N4CCC(NC(=O)c5ccc(NC(=O)c6ccc(CN(C(=O)c7ccc8c(c7)OCC(=O)N8)C7CC7)cc6)cc5)CC4)cc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5555687
- Molecular weight: 823.86
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 203.63
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase Nek9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1289601
- Preferred name: LENVATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 426.86
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.57
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL462018
- Preferred name: TRICIRIBINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 400.29
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 188.78
- LogP: -1.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A-375 cells assessed as reduction in cell viability at 100 to 400 uM preincubated for 4 hrs under dark condition followed by irradiation with blue light at 5 J.cm^-2 energy level and measured after 18 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC(=O)CNC(=O)CCCn1cc(O)c(=O)cc1CO
- Properties:
- ChEMBL ID: CHEMBL5570752
- Molecular weight: 354.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.93
- LogP: -0.54
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## 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: COC(=O)CCC(=O)CNC(=O)CCCCn1cc(O)c(=O)cc1CO
- Properties:
- ChEMBL ID: CHEMBL5567249
- Molecular weight: 368.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.93
- LogP: -0.14
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0