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: Stimulation of alkaline phosphatase activity in mouse calvarial osteoblasts at 1 pM to 1 uM after 48 hrs by spectrophotometric analysis relative to nifedipine
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2cc(C3C(C(=O)OC)=C(C)NC4=C3C(=O)CCC4)cc(C(C)CC)c2oc1=O
- Properties:
- ChEMBL ID: CHEMBL2313149
- Molecule type: Small molecule
- Molecular weight: 493.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.91
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## 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: CCOC(=O)c1cc2cc(C=O)cc(C(C)CC)c2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1287912
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse B16F0 cells assessed as hexosaminidase level after 72 hrs by colorimetric analysis
- Assay organism: Mus musculus
- Assay cell type: B16F0
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3133022
- Molecule type: Small molecule
- Molecular weight: 700.45
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.52
- LogP: 2.48
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)c1cn(C[C@@H]2N3C(=O)C(Br)(Br)[C@H]3SC2(C)C)nn1
- Properties:
- ChEMBL ID: CHEMBL3133027
- Molecule type: Small molecule
- Molecular weight: 567.3
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.42
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL1774942
- Preferred name: HOMOTEMSIROLIMUS C
- Molecule type: Small molecule
- Molecular weight: 1044.33
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 241.96
- LogP: 6.11
- Rotatable bonds: 11
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC[C@@H]1/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL1774941
- Preferred name: HOMOTEMSIROLIMUS B
- Molecule type: Small molecule
- Molecular weight: 1044.33
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 241.96
- LogP: 6.11
- Rotatable bonds: 11
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CCRF-CEM cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cccc(OC)c4)c3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL376333
- Molecule type: Small molecule
- Molecular weight: 506.65
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 5.68
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: c1ccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4ccccc4)c3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL228585
- Molecule type: Small molecule
- Molecular weight: 446.6
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiuretic activity in sc dosed conscious Wistar rat in an antidiuresis time of t1/2 200 mins relative to AVP
- Assay organism: Rattus norvegicus
- Assay tissue: Urine
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL389662
- Molecule type: Protein
- Molecular weight: 1096.26
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 463.93
- LogP: -5.48
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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: NC(=O)CC[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2304251
- Molecule type: Protein
- Molecular weight: 1096.26
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 463.93
- LogP: -5.48
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4642155
- Molecule type: Unknown
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.45
- LogP: 0.35
- Rotatable bonds: 5
- Ring count: 3
- 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 = 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: CS[C@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL470548
- Preferred name: CHETOSEMINUDIN C
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.22
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(Nc3c4ccccc4nc4ccc(Cl)cc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3752396
- Molecule type: Small molecule
- Molecular weight: 499.98
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.12
- LogP: 7.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.1

## 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: Cc1ccc2nc3ccccc3c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3752188
- Molecule type: Small molecule
- Molecular weight: 439.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 6.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
- Assay cell type: HEK293
- Target name: Glutamate receptor ionotropic, kainate 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](C[C@@H](C/C=C/c1c(Cl)cccc1Cl)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL59297
- Molecule type: Small molecule
- Molecular weight: 332.18
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1568; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: N[C@@H](C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL291491
- Molecule type: Small molecule
- Molecular weight: 331.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 2.61
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3828241
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.28
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human STF/293 cells assessed as reduction in cell viability at 2 to 10 uM after 24 hrs by fluorescein diacetate based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)CCn1c-2cc2ccc(O)c(OC)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL3924309
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.92
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

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

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4
- Properties:
- ChEMBL ID: CHEMBL389400
- Preferred name: ATHEROSPERMIDINE
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.65
- LogP: 3.18
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RasGRP3 in human Ramos cells assessed as ERK1/2 phosphorylation at 10000 nM after 30 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ras guanyl-releasing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3289012
- Molecule type: Small molecule
- Molecular weight: 413.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL519741
- Molecule type: Small molecule
- Molecular weight: 413.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of penicillin-sensitive Streptococcus pneumoniae R6 PBP2X preincubated for 1 hr before addition of substrate (R)-[2-(benzoylamino)propionylsulfanyl]acetic acid
- Assay organism: Streptococcus pneumoniae R6
- Target name: Penicillin-binding protein 2X
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae R6

## Reference Molecule A
- Canonical SMILES: Cc1cc(SCC2=C(C(=O)[O-])N3C[C@@H](NC(=O)CSc4c(Cl)cc(/C=C/C(=O)NCC(=O)[O-])cc4Cl)[C@H]3SC2)cc(C)[n+]1CCC[N+]1(C)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL574133
- Preferred name: BMS-247243
- Molecule type: Small molecule
- Molecular weight: 824.87
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 154.81
- LogP: 1.41
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## 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@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL127
- Preferred name: MEROPENEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.18
- LogP: -0.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CNCCCN(C=O)c1cc[nH]c1
- Properties:
- ChEMBL ID: CHEMBL503458
- Preferred name: SOLSODOMINE B
- Molecule type: Small molecule
- Molecular weight: 181.24
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 0.59
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.5

## 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: O=CN(CCc1cnc[nH]1)c1cc[nH]c1
- Properties:
- ChEMBL ID: CHEMBL504959
- Preferred name: SOLSODOMINE A
- Molecule type: Small molecule
- Molecular weight: 204.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 64.78
- LogP: 0.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human CCRF-CEM cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2csc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N
- Properties:
- ChEMBL ID: CHEMBL573148
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.94
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## 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: COc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)c(Cl)sc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL575792
- Molecule type: Small molecule
- Molecular weight: 407.88
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.92
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-hepatic fibrosis activity in human LX2 cells assessed as inhibition of TGF-beta1 induced alpha-SMA mRNA expression at 20 uM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: LX-2
- Target name: LX-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1c(CC)cccc1CC)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL5408857
- Molecular weight: 411.63
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)Nc1c(C(C)C)cccc1C(C)C)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL5397481
- Molecular weight: 439.69
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 6.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1