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: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: PMNL
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2ccccc2C)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL5072274
- Molecule type: Unknown
- Molecular weight: 342.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2cccc(C(F)(F)F)c2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL5085074
- Molecule type: Unknown
- Molecular weight: 396.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Solute carrier family 15 member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1200356
- Preferred name: CYCLACILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27000; units nM; pChEMBL 4.57; comment inhibitor [Ki=27uM]
- type Ki; relation =; value 44000; units nM; pChEMBL 4.36; comment inhibitor [Ki=44uM]

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL417979
- Molecule type: Small molecule
- Molecular weight: 222.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.42
- LogP: -0.24
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ecdysone receptor in Bombyx mori Bm5 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
- Assay organism: Bombyx mori
- Target name: Ecdysone receptor
- Target type: SINGLE PROTEIN
- Target organism: Bombyx mori

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2286411
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28183.83; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2286416
- Molecule type: Small molecule
- Molecular weight: 404.94
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 6.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human HCA1 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation up to 50 uM after 30 mins
- Assay organism: Homo sapiens
- Target name: Hydroxycarboxylic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc2c(cc1Br)OCO2)NC1=C(C(=O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL3297799
- Molecule type: Small molecule
- Molecular weight: 394.22
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## 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: O=C(/C=C/C#Cc1ccccc1)NC1=C(C(=O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL3299113
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1
- Properties:
- ChEMBL ID: CHEMBL563582
- Preferred name: RUTACRIDONE
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 3.28
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COCC(C)(O)C1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1
- Properties:
- ChEMBL ID: CHEMBL560820
- Preferred name: GRAVACRIDONDIOLMONOMETHYL ETHER
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.92
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R49 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of cromolyn-induced increase in intracellular calcium level at 100 uM by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL4440983
- Molecule type: Unknown
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.6
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.53

## 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: C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL4448202
- Molecule type: Unknown
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei 427-221a assessed as increase in iono-phoresis by measuring cell swelling at 100 uM measured every 10 mins for 1 hr by light scattering based microplate reader analysis
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)ONC(=O)c2ccccc2O)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4574450
- Molecule type: Unknown
- Molecular weight: 884.12
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 196.38
- LogP: 6.91
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=CC(=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4476357
- Molecule type: Unknown
- Molecular weight: 749
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 158.05
- LogP: 6.4
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccc(O)cc2oc2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL3357570
- Molecule type: Small molecule
- Molecular weight: 228.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.36
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52200; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(=O)c3ccc(O)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL4077432
- Molecule type: Small molecule
- Molecular weight: 272.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 2.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=c1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2n1-c1cnn(O)c1
- Properties:
- ChEMBL ID: CHEMBL5194338
- Molecular weight: 362.35
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.4
- LogP: 2.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20900; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2nc3ccccc3n(CC(=O)O)c2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3409369
- Molecule type: Small molecule
- Molecular weight: 352.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.65
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity of compound against BAl (M) Macrophage tropic virus that utilizes the CCR5 co-receptor was determined
- Assay organism: bal macrophage tropic virus
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
- Properties:
- ChEMBL ID: CHEMBL337301
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.6
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15.5; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL135339
- Molecule type: Small molecule
- Molecular weight: 379.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.48
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in ROS production in human U251 cells at 100 uM after 4 hrs by FACS
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL601
- Preferred name: AMINOLEVULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 131.13
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: -0.62
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## 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: CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL14227
- Preferred name: BUTYRIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 88.11
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 0.87
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus S22 using 1 10'6CFU/ml measured after overnight incubation by broth double-dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1sc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1922513
- Molecule type: Small molecule
- Molecular weight: 263.41
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- 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: CCCCCCn1sc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3962376
- Molecule type: Small molecule
- Molecular weight: 235.35
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells assessed as reduction in cell viability incubated fro 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCc3cn(CC(=O)c4ccc(C#N)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(CC(=O)c7ccc(C#N)cc7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4173132
- Molecule type: Small molecule
- Molecular weight: 921.16
- Heavy atoms: 68
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 198.9
- LogP: 8.78
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7ccccc7F)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4175959
- Molecule type: Small molecule
- Molecular weight: 851.1
- Heavy atoms: 62
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.18
- LogP: 9.65
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Prostaglandin G/H synthase 1 using whole cell assay
- Assay organism: Rattus norvegicus
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL320140
- Molecule type: Small molecule
- Molecular weight: 388.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(C(C)C(=O)O)c(C)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL162324
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SW480 cells assessed as growth inhibition at 25 uM measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\c1ccc(O)cc1)C(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2337050
- Molecule type: Small molecule
- Molecular weight: 288.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.88
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)/C(C#N)=C/c2cc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2337069
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.26
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0