jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat RBL2H3 cells assessed as inhibition of cell proliferation at >5 nM after 24 hrs by CCK8 assay
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL3039461
- Molecule type: Small molecule
- Molecular weight: 534.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 157.33
- LogP: 3.09
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL242498
- Molecule type: Small molecule
- Molecular weight: 506.55
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 157.33
- LogP: 2.31
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Jun N-terminal kinase 2-alpha 2
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL88486
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.74
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7610; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL316275
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.82
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of recombinant human ALDH1B1 using propionaldehyde as substrate at 100 uM preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Aldehyde dehydrogenase X, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3416561
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.3
- LogP: 2.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

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

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

## Query Molecule B
- Canonical SMILES: CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1469703
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.51
- LogP: 1.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cells coexpressing Galphaq assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
- Properties:
- ChEMBL ID: CHEMBL577913
- Molecule type: Small molecule
- Molecular weight: 435.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3)CC2)nc1N(C)C
- Properties:
- ChEMBL ID: CHEMBL577912
- Molecule type: Small molecule
- Molecular weight: 387.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Sporosarcina pasteurii CCM 2056 native urease using urea as substrate preincubated for 1 hr followed by substrate addition and measured for 1.5 hrs by colorimetric method
- Assay organism: Sporosarcina pasteurii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CCP(=O)(O)CC(C(=O)O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5399997
- Molecular weight: 318.22
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 152.36
- LogP: 1.01
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6130; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: O=C(O)C(CP(=O)(O)CC(C(=O)O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5423597
- Molecular weight: 426.31
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 192.82
- LogP: 1.82
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human SET7/9 using core histone as substrate by hotspot assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase SETD7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4765125
- Molecule type: Unknown
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 145.64
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4740900
- Molecule type: Unknown
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.59
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of voltage-dependent Ca(+) channel in Wistar rat brain piriform cortex acutely dissociated neurons assessed as acceleration of high voltage activated Ba+ current deactivation time constant at 60 uM by whole cell patch clamp assay
- Assay organism: Rattus norvegicus
- Assay tissue: Piriform cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCNC(=S)Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL1090093
- Molecule type: Small molecule
- Molecular weight: 349.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.18
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## 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: Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL744
- Preferred name: RILUZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 234.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.14
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RPS6KA1 (unknown origin) at 1 uM relative to control
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1
- Properties:
- ChEMBL ID: CHEMBL4098032
- Molecule type: Small molecule
- Molecular weight: 456.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 131.84
- LogP: 0.46
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
- Properties:
- ChEMBL ID: CHEMBL4068727
- Molecule type: Small molecule
- Molecular weight: 430.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 131.84
- LogP: -0.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to OX2 receptor
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL359632
- Molecule type: Small molecule
- Molecular weight: 484.19
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.59
- LogP: 5.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL363743
- Molecule type: Small molecule
- Molecular weight: 405.29
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.59
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNU638 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-638
- Target name: SNU-638
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL242556
- Molecule type: Small molecule
- Molecular weight: 363.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.75
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3110; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC(C)N(CCOc1cc2oc3c(c2cc1Cl)C(=O)c1cccnc1C3=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL390905
- Molecule type: Small molecule
- Molecular weight: 426.9
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.64
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPL18A incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Large ribosomal subunit protein eL20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 98.14; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Nicotinamide N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(N)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL4217817
- Molecule type: Small molecule
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.1
- LogP: -0.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: COc1ccc(C(N)=O)cn1
- Properties:
- ChEMBL ID: CHEMBL4206972
- Molecule type: Small molecule
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 0.19
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFNgamma/LPS stimulation and incubated for 18 hrs by LC/MS-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4584522
- Molecule type: Unknown
- Molecular weight: 365.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.64
- LogP: 1.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 409; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)NCCNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4518524
- Molecule type: Unknown
- Molecular weight: 385.38
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.76
- LogP: -0.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against MPP(+)-induced apoptosis in rat PC12 cells assessed as prevention of increased caspase 3/7 activity at 0.01 mM after 48 hrs
- 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: C#CCN1CCc2ccccc2C1C1CC1
- Properties:
- ChEMBL ID: CHEMBL573854
- Molecule type: Small molecule
- Molecular weight: 211.31
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## 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#CCN1CCc2ccccc2C1C
- Properties:
- ChEMBL ID: CHEMBL572455
- Molecule type: Small molecule
- Molecular weight: 185.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.24
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RWPE1 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RWPE-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3c(C)cc(C)cc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3617870
- Molecule type: Small molecule
- Molecular weight: 590.7
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.51
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71670; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)Nc3ccccc3C(F)(F)F)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3617885
- Molecule type: Small molecule
- Molecular weight: 616.61
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.51
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.35