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 MDA-MB-435S cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435S
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](O)C[C@@H]([C@H]2C)[C@@]35OO4)cc1
- Properties:
- ChEMBL ID: CHEMBL3753597
- Molecule type: Small molecule
- Molecular weight: 460.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87080; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: COc1cccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](OC(=O)/C=C/c6cccc(OC)c6)C[C@@H]([C@H]2C)[C@@]35OO4)c1
- Properties:
- ChEMBL ID: CHEMBL3751907
- Molecule type: Small molecule
- Molecular weight: 620.7
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 107.98
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: CDK7/Cyclin H/MNAT1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCOc2ccccc2CN3)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5571052
- Molecular weight: 477.66
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 88.4
- LogP: 4.98
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CC(C)c1cnn2c3nc(nc12)NCC1(CCCNC(=O)c2ccccc2CN3)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL5572932
- Molecular weight: 462.6
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.27
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of frataxin accumulation in human Flp-In-293 cells stably expressing frataxin K147R mutant at 10 uM assessed as increase in frataxin levels measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL5081941
- Molecule type: Unknown
- Molecular weight: 359.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.49
- LogP: 5.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## 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: C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)Nc1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL5078442
- Molecule type: Unknown
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.72
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3cc(F)ccc3OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5172542
- Molecular weight: 359.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.4; units nM; pChEMBL 7.74

## Query Molecule B
- Canonical SMILES: COc1ccc2sc(C(=O)NC(=O)c3ccccc3OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5183331
- Molecular weight: 341.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against Spodoptera littoralis in maize assessed as control of pests measured after 12 to 22 days of seed application
- Assay organism: Spodoptera littoralis
- Target name: Spodoptera littoralis
- Target type: ORGANISM
- Target organism: Spodoptera littoralis

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(C)(=N)=O)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2285699
- Molecule type: Small molecule
- Molecular weight: 621.47
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.06
- LogP: 5.26
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(C)(=N)=O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2288194
- Molecule type: Small molecule
- Molecular weight: 591.44
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 129.83
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB activation in LPS-stimulated mouse RAW264.7 cells assessed as IkappaBalpha degradation pretreated at 5 uM for 15 mins before LPS challenge measured after 24 hrs by Western blotting
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]12CCC[C@@](C)(C(=O)OCc3ccccc3)[C@H]1CC[C@@]1(CC(=O)O)CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1760277
- Molecule type: Small molecule
- Molecular weight: 412.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 5.99
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.6

## 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=C1C(=O)[C@@]23CC[C@]4(C)[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL1760133
- Molecule type: Small molecule
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of the cytopathic effects of HIV-1 (IIIB) in MT-4 cells
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccc(Cl)cc2n1Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL393003
- Molecule type: Small molecule
- Molecular weight: 294.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.79
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Fc1cccc(F)c1C1SCc2nc3ccccc3n21
- Properties:
- ChEMBL ID: CHEMBL53554
- Preferred name: THIAZOLOBENZIMIDAZOLE
- Molecule type: Small molecule
- Molecular weight: 288.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.82
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCc5cn(CCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5171458
- Molecular weight: 1156.31
- Heavy atoms: 84
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 288.66
- LogP: 3.77
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33600; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)CCCCCCCCc5cn(CCOCCOCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5173211
- Molecular weight: 1253.51
- Heavy atoms: 91
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 275.77
- LogP: 7.03
- Rotatable bonds: 36
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required for agonistic activity against human D4.2 receptor
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL301265
- Preferred name: PRAMIPEXOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.33
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.94
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCCN1CCC[C@@H](c2cccc(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL7549
- Preferred name: PRECLAMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)c(=O)n2CCCCF
- Properties:
- ChEMBL ID: CHEMBL4641997
- Molecule type: Unknown
- Molecular weight: 432.5
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.38
- LogP: 2
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21
- Properties:
- ChEMBL ID: CHEMBL4636524
- Molecule type: Unknown
- Molecular weight: 442.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.38
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)c(F)c4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4224859
- Molecule type: Small molecule
- Molecular weight: 391.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.93
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)Nc1ccc2cnn(-c3cncc(-c4csc(C(=O)O)c4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4228394
- Molecule type: Small molecule
- Molecular weight: 379.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 518A2 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C[N+](=O)[O-])c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3319288
- Molecule type: Small molecule
- Molecular weight: 243.65
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.44
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(C[N+](=O)[O-])c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3319286
- Molecule type: Small molecule
- Molecular weight: 291.22
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.44
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His6-tagged/Tb-labelled 14-3-3gamma (unknown origin)/His6-SUMO-tagged/AF647-labelled SLP76 (unknown origin) expressed in Noco21 (DE3) cells assessed as increase in stabilization by HTRF assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=Nn2c(nnc2-c2ccoc2C)SC1
- Properties:
- ChEMBL ID: CHEMBL5203564
- Molecular weight: 234.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.21
- LogP: 2.18
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70100; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: COc1ccccc1-c1nnc2scnn12
- Properties:
- ChEMBL ID: CHEMBL5175864
- Molecular weight: 232.27
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.31
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Plasmodium yoelii yoelii
- Target type: ORGANISM
- Target organism: Plasmodium yoelii yoelii

## Reference Molecule A
- Canonical SMILES: COc1c(N2C[C@@H]3[C@@H](N)[C@@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)CC(C(=O)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL96896
- Molecule type: Small molecule
- Molecular weight: 447.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.1
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1c(N2C[C@@H]3[C@@H](CN)[C@@H]3C2)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL314302
- Molecule type: Small molecule
- Molecular weight: 389.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.1
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT1080 cells assessed as cell viability after 96 hrs by CyQuant staining-based assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
- Properties:
- ChEMBL ID: CHEMBL2420629
- Molecule type: Small molecule
- Molecular weight: 427.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.54
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL3260358
- Molecule type: Small molecule
- Molecular weight: 460.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.05