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: Cytoprotection activity against 6-OHDA-induced apoptosis in rat PC12 cells assessed as reduction in apoptotic nuclei levels at 10 and 20 uM pre-incubated for 24 hrs before 6-OHDA exposure for 5 hrs by Hoechst 33342 staining based fluorescent microscopy
- 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: COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1322597
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## 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: COc1ccc(/C=C/C(=O)N2CCCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3581512
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in AOM/DSS-induced orthotopic CRC BALB/c mouse model assessed as lesions in stomach at 20 to 40 mg/kg, iv administered once every 2 days for 2 weeks by H&E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Stomach
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCN5C(=O)CC(SCCOCCOCCOc6cc(O)c(C(=O)CCc7ccc(O)cc7)c(O)c6)C5=O)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL5430991
- Molecular weight: 1355.53
- Heavy atoms: 97
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 20
- TPSA: 375.9
- LogP: 6.31
- Rotatable bonds: 35
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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: CCc1c2c(nc3ccc(OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCN5C(=O)CC(SCCOCCOCCOc6cc(O)c(C(=O)CCc7ccc(O)cc7)c(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)c6)C5=O)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL5440783
- Molecular weight: 1517.67
- Heavy atoms: 108
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 25
- TPSA: 455.05
- LogP: 3.78
- Rotatable bonds: 38
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human U937 cell at 50 uM after 30 hrs by annexin V-FITC/ propidium iodide staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL491960
- Preferred name: CAMBINOL
- Molecule type: Small molecule
- Molecular weight: 360.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.88
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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: O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL596657
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.1
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## 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 TAS2R39 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of epigallocatechin galiate-induced increase in intracellular calcium level at 100 uM by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Taste receptor type 2 member 39
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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(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

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50: Purified enzyme. (Class of assay: confirmatory) [Related pubchem assays: 2143 (Summary AID (PME-1 inhibitors)), 2130 (PME-1 inhibitors in singlate), 2174 (LYPLA1 inhibitors in singlate), 2177 (LYPLA2 inhibitors in singlate), 2171 (PME-1 inhibitors in triplicate), 2291 (PME-1 inhibitors in singlate), 2233 (LYPLA1 inhibitors in triplicate), 2232 (LYPLA2 inhibitors in triplicate)]
- Assay organism: Homo sapiens
- Target name: Protein phosphatase methylesterase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1317886
- Molecule type: Small molecule
- Molecular weight: 252.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 101.07
- LogP: 1.5
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 IC50; relation >; value 20000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)C(C#N)Cc1cccn1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1550888
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 97
- LogP: 1.2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
- Properties:
- ChEMBL ID: CHEMBL326875
- Molecule type: Small molecule
- Molecular weight: 540.71
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 104.6
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
- Properties:
- ChEMBL ID: CHEMBL432403
- Molecule type: Small molecule
- Molecular weight: 568.76
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.1
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 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: CCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
- Properties:
- ChEMBL ID: CHEMBL4861435
- Molecule type: Unknown
- Molecular weight: 434.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 140.71
- LogP: 1.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 62.7; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)O)cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn12
- Properties:
- ChEMBL ID: CHEMBL4862674
- Molecule type: Unknown
- Molecular weight: 375.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 156.75
- LogP: 0.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HeLa cells assessed as accumulation at G1 phase at IC50 to 2 times IC50 after 16 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cn(/C=C/c3ccc(O)c(OC)c3)nn2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3741631
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.63
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## 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: COc1cc(/C=C/c2cn(/C=C/c3ccc(O)cc3)nn2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3739444
- Molecule type: Small molecule
- Molecular weight: 379.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.63
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FPTase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL22319
- Molecule type: Small molecule
- Molecular weight: 344.2
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.84
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## 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: CCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL282499
- Molecule type: Small molecule
- Molecular weight: 428.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.15
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-stimulated nitric oxide production in rat RAW264.7 cells after 24 hrs by Griess assay
- Assay organism: Rattus norvegicus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)CC(C)C)[C@H](O)C[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4170203
- Molecule type: Small molecule
- Molecular weight: 500.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 148.82
- LogP: 1.84
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@H]2C1(O)C[C@@H](O)[C@]2(O)COC(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4162289
- Molecule type: Small molecule
- Molecular weight: 500.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 148.82
- LogP: 1.84
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ki value against human carbonic anhydrase XII (hCA XII)
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL418
- Preferred name: 2,4-DISULFAMYLTRIFLUOROMETHYLANILINE
- Molecule type: Small molecule
- Molecular weight: 319.29
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 146.34
- LogP: -0.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL6919
- Molecule type: Small molecule
- Molecular weight: 187.22
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: -0.17
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Acinetobacter baumannii 1799
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C\C=C\CCC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4741868
- Molecule type: Unknown
- Molecular weight: 1380.52
- Heavy atoms: 98
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 512.91
- LogP: -2.94
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## 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)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C\C=C\CCC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4794397
- Molecule type: Unknown
- Molecular weight: 1416.57
- Heavy atoms: 99
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 529.98
- LogP: -3.52
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiarthritic activity against MSU-induced Sprague-Dawley rat OA model assessed as inflammation index at 1 mg/kg, ig administered for 3 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2018876
- Preferred name: MORACIN C
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by SRB 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(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1NC(=O)Oc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL474864
- Molecule type: Small molecule
- Molecular weight: 575.5
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.72
- LogP: 8.04
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Galectin-3-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 81.37; units nM; pChEMBL 7.09

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5