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: The compound was evaluated for the rating of psychotropic effects in rhesus monkey at a dose of 5 mg/Kg; value is (-) No change
- Assay organism: Cercopithecidae
- Target name: Monkey
- Target type: ORGANISM
- Target organism: Cercopithecidae

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)CC21
- Properties:
- ChEMBL ID: CHEMBL10866
- Molecule type: Small molecule
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.78

## 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: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C(O)C21
- Properties:
- ChEMBL ID: CHEMBL10406
- Molecule type: Small molecule
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
- Assay organism: Homo sapiens
- Target name: Deoxyhypusine synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
- Properties:
- ChEMBL ID: CHEMBL957
- Preferred name: BOSENTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 551.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.65
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60830; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1ccccc1Oc1c(N)nc(-c2ccc(F)cc2)nc1OCCO
- Properties:
- ChEMBL ID: CHEMBL5080635
- Molecule type: Unknown
- Molecular weight: 371.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.72
- LogP: 3.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Senolytic activity against non-senescent human WI38 cells assessed as reduction in cell viability by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)c(Cl)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4246701
- Molecule type: Small molecule
- Molecular weight: 351.79
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## 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 EC50; relation =; value 22400; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: Nc1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4240872
- Molecule type: Small molecule
- Molecular weight: 242.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.4
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Hs578T cells assessed as increase in cyclophilin D protein at 1 ug/ml after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Hs-578T
- Target name: Hs-578T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CC[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1215786
- Molecule type: Small molecule
- Molecular weight: 868.09
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.84
- LogP: 2.99
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.19

## 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: C=C(C)[C@@H]1CC[C@]2(COC(=O)C[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1215790
- Molecule type: Small molecule
- Molecular weight: 840.03
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.84
- LogP: 2.21
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5 Hydroxy tryptamine 6 receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL328816
- Molecule type: Small molecule
- Molecular weight: 286.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.09
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)O.c1ccc(-c2ccc(N3CCNCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL181877
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Bacillus subtilis NCIM 2079 after 12 hrs by serial dilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3C[C@@H](C(=O)NCCC(N)=O)N(CCCN)C3)N(CCCN)C2)N(CCCN)C1
- Properties:
- ChEMBL ID: CHEMBL4172757
- Molecule type: Unknown
- Molecular weight: 1695.11
- Heavy atoms: 120
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 25
- TPSA: 760.9
- LogP: -10.21
- Rotatable bonds: 59
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.4; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]4C[C@@H](C(=O)NCCC(N)=O)N(CCCNC(=N)N)C4)N(CCCNC(=N)N)C3)N(CCCNC(=N)N)C2)N(CCCNC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL4175069
- Molecule type: Unknown
- Molecular weight: 1876.31
- Heavy atoms: 133
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 26
- TPSA: 871.78
- LogP: -11.96
- Rotatable bonds: 62
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 276.5; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(N[C@H]3CCCN4CCCC[C@H]34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL1673193
- Molecule type: Small molecule
- Molecular weight: 315.85
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase SMURF1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(C2CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3933261
- Molecule type: Small molecule
- Molecular weight: 468.99
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.74
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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 EC50; relation =; value 316; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)noc1-2
- Properties:
- ChEMBL ID: CHEMBL5433058
- Molecular weight: 462.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.29
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in Swiss albino mouse assessed as reduction in formalin-induced paw flinches in neurogenic phase at 5 mg/kg, ip dosed 30 mins before formalin injection measured up to 5 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## 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)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
- Properties:
- ChEMBL ID: CHEMBL3809156
- Molecule type: Protein
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 139.62
- LogP: -0.51
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human FLT3 using EAIYAAPFAKKK as substrate by ATP-Glo assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2nccc(-c3sc(SCc4cccnc4)nc3C)n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4159419
- Molecule type: Small molecule
- Molecular weight: 451.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 82.05
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CNc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
- Properties:
- ChEMBL ID: CHEMBL4164283
- Molecule type: Small molecule
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 81.19
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1271620
- Molecule type: Small molecule
- Molecular weight: 363.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 81.76
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL1271511
- Molecule type: Small molecule
- Molecular weight: 379.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.73
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in intracellular cAMP level in human granulocytes at 1 to 50 uM incubated for 1 min at 25 degC
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3355901
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## 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: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3355907
- Molecule type: Small molecule
- Molecular weight: 320.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47 residue after 1 hr by alpha screen Surefire assay
- Assay organism: Homo sapiens
- Assay cell type: Rat1
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3643407
- Molecule type: Small molecule
- Molecular weight: 507.51
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.91
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3550; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3643414
- Molecule type: Small molecule
- Molecular weight: 506.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.71
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mixed-type inhibition of recombinant human ALR2 expressed in Escherichia coli BL21 (DE3) assessed as enzyme-inhibitor complex using varying levels of glutathionyl-4-hydroxytrans-2-nonenal substrate by Hanes-Woolf plot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1ccc(C(=O)c2cc(C(=O)C(F)(F)F)n(-c3cnn(O)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4062614
- Molecule type: Small molecule
- Molecular weight: 395.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.12
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)c1cc(C(=O)C(F)(F)F)n(-c2cnn(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4078350
- Molecule type: Small molecule
- Molecular weight: 367.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.12
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse P388 cells allografted in CDF1 mouse assessed as mouse survival at 0.2 mg/kg/day administered qd on day 1 and 5 measured on day 30
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21
- Properties:
- ChEMBL ID: CHEMBL298359
- Preferred name: MITOMYCIN A
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.1
- LogP: -0.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.49

## 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: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@@H]3[C@H](CN21)N3C
- Properties:
- ChEMBL ID: CHEMBL102817
- Preferred name: N-METHYL-MITOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 363.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.17
- LogP: -0.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0