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 HCV genotype 1b NS3/4A protease assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition measured after 2.5 hrs by time-resolved fluorescence assay
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]23CCc4c(c(nc5ccc(OC)cc45)CCCCC[C@@H]4C[C@H]4OC(=O)N[C@@H](C(C)(C)C)C(=O)N1C2)O3)C(=O)NS(=O)(=O)C1(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3956226
- Molecule type: Small molecule
- Molecular weight: 806
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]23CCc4c(c(nc5ccc(OC)cc45)CCCCC[C@@H]4C[C@H]4OC(=O)N[C@@H](C(C)(C)C)C(=O)N1C2)O3)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3962860
- Molecule type: Small molecule
- Molecular weight: 793.98
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.33
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HNRNPL incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Heterogeneous nuclear ribonucleoprotein L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 16422.49; units nM; pChEMBL 4.79

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Candida albicans GS
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](OCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3596266
- Molecule type: Small molecule
- Molecular weight: 1094.32
- Heavy atoms: 77
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 18
- TPSA: 409.23
- LogP: -2.88
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630575
- Preferred name: CASPOFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1093.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 412.03
- LogP: -3.31
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ca-Flux Functional Assay: GPR43 agonist/PAM activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by FLIPR (manufactured by Molecular Devices). GPR43 mediated increases in intracellular Ca2+ concentration were readily detected upon activation with sodium acetate. Prior to the assay (24 hours), CHO-K1 Gα16 cells stably expressing human GPR43 were-seeded in cell culture medium in black, clear-bottom 384-well plates (Corning Inc) and grown overnight at 37° C., 5% CO2. On the day of the assay, cell culture media was removed and cells were loaded with Calcium 5 Dye (Molecular Devices) diluted in HBSS containing 25 mM HEPES, 2.5 mM Probenecid, 0.1% BSA for 1 hour at 37° C., 5% CO2. 10 point half log concentration response curves of sodium acetate from 10 mM were conducted prior to the testing of compounds to calculate the sodium acetate concentration that produces 20% of the maximal response (EC20). Test compounds (at 10 point half log concentration response curves from 10 μM) were added in the presence of sodium acetate to achieve a final concentration that produces approximately 20% maximal response as calculated from the previous experiment. The changes in fluorescent signal were monitored by FLIPR upon addition of the compound/EC20 sodium acetate mix. The EC50 values were determined from ten point concentration response curves. Curves were generated using the average of two wells for each data point.
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N2CCOC(C)(C)C2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3F)c2n1
- Properties:
- ChEMBL ID: CHEMBL5961951
- Molecular weight: 419.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.2
- LogP: 2.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 83; units nM; pChEMBL 7.08; comment 512823

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2nc(C)nc3c(S(=O)(=O)c4ccccc4)c(N)[nH]c23)c1
- Properties:
- ChEMBL ID: CHEMBL5757207
- Molecular weight: 378.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.73
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo cytostatic activity against mouse Ehrlich carcinoma ascites allografted in ip dosed ICR swiss mouse assessed as median survival time administered qd for 9 days beginning 24 hrs after tumor implantation
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: BrCc1cn(Cc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3229468
- Molecule type: Small molecule
- Molecular weight: 252.12
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## 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(=O)OC[C@H]1O[C@@H](n2nnc(CBr)c2CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3229481
- Molecule type: Small molecule
- Molecular weight: 585.2
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 145.14
- LogP: 1.32
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration which produces 50% inhibition of growth of murine melanoma B16 cell line
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL101859
- Molecule type: Small molecule
- Molecular weight: 373.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.29
- LogP: 2.84
- Rotatable bonds: 6
- 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 = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(O)oc2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL413154
- Molecule type: Small molecule
- Molecular weight: 357.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.18
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL372956
- Molecule type: Small molecule
- Molecular weight: 423.9
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.58; units nM; pChEMBL 8.8; comment Interpretation: Specific Binding

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL194810
- Molecule type: Small molecule
- Molecular weight: 455.96
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.88
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(-c2ccc(C)c(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2413332
- Molecule type: Small molecule
- Molecular weight: 485.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2413331
- Molecule type: Small molecule
- Molecular weight: 485.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2177429
- Molecule type: Small molecule
- Molecular weight: 516.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.4
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 0.01; units nM; pChEMBL 11

## Query Molecule B
- Canonical SMILES: C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2442912
- Molecule type: Small molecule
- Molecular weight: 533.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.16
- LogP: 5.46
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 10.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against BChE of human serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL1677
- Preferred name: TACRINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 234.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL542497
- Molecule type: Small molecule
- Molecular weight: 300.83
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 4.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to CYB5B in human A549 cells lysates grown on SILAC media at 10 uM incubated for 1 hr by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Cytochrome b5 type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4438535
- Molecule type: Unknown
- Molecular weight: 490.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## 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#CCOC(=O)/C(C)=C(C)\C=C\[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4449005
- Molecule type: Unknown
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a measured after 3 weeks
- Assay organism: Echinochloa oryzicola
- Target name: Echinochloa oryzicola
- Target type: ORGANISM
- Target organism: Echinochloa oryzicola

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1OC)N(C(=O)CCl)c1c(C)cccc1C
- Properties:
- ChEMBL ID: CHEMBL2287821
- Molecule type: Small molecule
- Molecular weight: 329.83
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## 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(\c1ccccc1)N(CCCC)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL2287789
- Molecule type: Small molecule
- Molecular weight: 265.78
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vaccinia virus Copenhagen in HFF cells assessed as reduction in cytopathogenicity
- Assay organism: Vaccinia virus
- Assay cell type: HFF
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(/C=C3\C(=O)N(c4ccccc4)N=C3C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL380231
- Molecule type: Small molecule
- Molecular weight: 496.48
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 149.36
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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 EC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(C(C3C(=O)N(c4ccccc4)N=C3C)C3C(=O)N(c4ccccc4)N=C3C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL438971
- Molecule type: Small molecule
- Molecular weight: 670.68
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 182.03
- LogP: 2.48
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Mycobacteroides chelonae
- Target type: ORGANISM
- Target organism: Mycobacteroides chelonae

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCC(NC(=S)NC2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5422266
- Molecular weight: 478.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.52

## 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: O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1558650
- Molecule type: Small molecule
- Molecular weight: 444.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0