jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MDMX (unknown origin) assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Protein Mdm4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3735996
- Molecule type: Small molecule
- Molecular weight: 511.41
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 58.02
- LogP: 8.51
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)N1CCNCC1)C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5595055
- Molecular weight: 575.9
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 6.32
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of OATP1B1 (unknown origin) mediated [3H]-estrone sulfate uptake expressed in human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Solute carrier organic anion transporter family member 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC[C@@H]1NC(=O)[C@H]([C@@H]2O[C@@H](Sc3cccc(OCc4ccccc4)c3)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4781848
- Molecule type: Unknown
- Molecular weight: 1388.87
- Heavy atoms: 98
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 277.03
- LogP: 6.43
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as decrease in dopachrome formation preincubated for 10 mins followed by substrate addition by spectrophotometric method
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=c1oc2cc(O)ccc2cc1-c1cc(Br)cs1
- Properties:
- ChEMBL ID: CHEMBL4088744
- Molecule type: Small molecule
- Molecular weight: 323.17
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.44
- LogP: 3.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31800; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=c1cc(CO)occ1O
- Properties:
- ChEMBL ID: CHEMBL287556
- Preferred name: KOJIC ACID
- Molecule type: Small molecule
- Molecular weight: 142.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: CMC
- Label type: binary
- Binary semantics: activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2333728
- Molecule type: Small molecule
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 1.6
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.43

## 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 CMC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2333719
- Molecule type: Small molecule
- Molecular weight: 348.48
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 1.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: EC50 on S. mansoni schistosomula
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL560895
- Preferred name: SNX-2112
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 464.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.24
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1941; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1
- Properties:
- ChEMBL ID: CHEMBL563327
- Molecule type: Small molecule
- Molecular weight: 480.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.37
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3593771
- Molecule type: Small molecule
- Molecular weight: 361.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.72
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(N2CCC(Nc3cc(Nc4ccncn4)ncc3C(N)=O)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL4463043
- Molecule type: Unknown
- Molecular weight: 415.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.74
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET peptide substrate by FRET assay
- Assay organism: Hepatitis C virus subtype 3a
- Target name: Hepatitis C virus serine protease, NS3/NS4A
- Target type: PROTEIN COMPLEX
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](COC)CC(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL4227396
- Molecule type: Small molecule
- Molecular weight: 770.95
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 194.36
- LogP: 3.04
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL414993
- Molecule type: Small molecule
- Molecular weight: 789.95
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 4.87
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Lipomyces lipofer NCIM 3252 at 1000 ug/disk after 72 hrs by disk diffusion method
- Assay organism: Lipomyces lipofer
- Target name: Lipomyces lipofer
- Target type: ORGANISM
- Target organism: Lipomyces lipofer

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1ccccc1Cl)c1ccc3ccccc3c1N2
- Properties:
- ChEMBL ID: CHEMBL472622
- Molecule type: Small molecule
- Molecular weight: 359.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL473416
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 5.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human recombinant muscarinic M4 receptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4071900
- Molecule type: Small molecule
- Molecular weight: 434.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 95.67
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.78; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL517712
- Preferred name: ATROPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 1.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus Swiss albino (mouse) assessed as protection against subcutaneous pentylenetetrazol-induced clonic spasms at 300 mg/kg, ip after 4 hr post compound treatment
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1-c1cccnc1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2235339
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## 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)NNC(=O)Cc1ccccc1-c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2235337
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 97.11
- LogP: 0.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as KI values; NA= not applicable
- Target name: Adenosylhomocysteinase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C\Cl)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3349334
- Molecule type: Small molecule
- Molecular weight: 283.68
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.66

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)/C(=C/F)O1
- Properties:
- ChEMBL ID: CHEMBL3349335
- Molecule type: Small molecule
- Molecular weight: 251.22
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Methicillin-resistant Staphylococcus aureus infected in ICR mouse assessed as number of inflammatory cells at 20 mg/kg, IP by hematoxylin and eosin staining based light microscopic analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCc3ccccc3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5272871
- Molecular weight: 659.85
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.16
- LogP: 5.92
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- 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[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCC3CCC2N3C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5282170
- Molecular weight: 517.78
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.84
- LogP: 5.25
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoarthritis activity in bovine articular chondrocytes assessed as inhibition of IL1-induced reduction of aggrecan mRNA expression at 0.1 uM after 5 days by Northern blot analysis relative to control
- Assay organism: Bos taurus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL527
- Preferred name: PIROXICAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.87

## 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[N+](C)(CC)CCCNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C.[I-]
- Properties:
- ChEMBL ID: CHEMBL1081370
- Molecule type: Small molecule
- Molecular weight: 509.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: -1.46
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Physalis ixocarpa
- Target type: ORGANISM
- Target organism: Physalis ixocarpa

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc2c(c1)C[C@H](C(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL2271143
- Preferred name: 10,11-DIHYDRO TREMETONE
- Molecule type: Small molecule
- Molecular weight: 204.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19100; units nM; pChEMBL 4.72
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc2c(c1O)C[C@H](C1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL2271141
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of mutagenicity in Salmonella Typhimurium TA7001 to TA7006 at 1 mg/mL after 48 hrs by Ames assay in absence of rat liver S9 metabolic activation system
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834420
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 160.39
- LogP: 1.9
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.14

## 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: Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834422
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0