jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Virion infectivity factor
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-n1cc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4436143
- Molecule type: Unknown
- Molecular weight: 404.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.08
- LogP: 5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## 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: COc1ccccc1-c1noc(-c2ccccc2Sc2ccc([N+](=O)[O-])cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4461550
- Molecule type: Unknown
- Molecular weight: 405.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
- Assay organism: Rattus norvegicus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL166443
- Molecule type: Small molecule
- Molecular weight: 473.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.39
- LogP: 4.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 385; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL166168
- Molecule type: Small molecule
- Molecular weight: 500.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.55
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LNCAP cells after 48 hrs by MTT 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)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL806
- Preferred name: FLUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 276.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47550; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5OC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
- Properties:
- ChEMBL ID: CHEMBL4061869
- Molecule type: Small molecule
- Molecular weight: 409.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 5.5
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against [3H]diprenorphine human Opioid receptor kappa 1
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(F)c1)N(C)C2c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL447234
- Molecule type: Small molecule
- Molecular weight: 472.49
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.15
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL369719
- Molecule type: Small molecule
- Molecular weight: 538.6
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 101.93
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse Hepa1c1c7 cells assessed as reduction in cell viability by crystal violet staining based assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@]36C(c3ccccc34)[C@H](C(=O)OC)[C@H]1C[C@H]26)[C@@]12CCN3CCC[C@@]4(CC[C@@]51[C@H]4C)[C@H]32
- Properties:
- ChEMBL ID: CHEMBL4176582
- Molecule type: Small molecule
- Molecular weight: 613.85
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.02
- LogP: 5.91
- Rotatable bonds: 1
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.3

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

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5(c6ccc(Cc7ccc8c(c7)N(C)[C@@]79CC[C@@]%10(CCCN%11CC[C@@]87[C@H]%11%10)C[C@H]9C(=O)OC)cc6N(C)[C@]15CC2)[C@H]43
- Properties:
- ChEMBL ID: CHEMBL4168718
- Molecule type: Small molecule
- Molecular weight: 716.97
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 65.56
- LogP: 5.81
- Rotatable bonds: 4
- Ring count: 14
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)NCCCCCNC(=O)c2cccc(S(=O)(=O)OCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1213333
- Molecule type: Small molecule
- Molecular weight: 827.02
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 250.42
- LogP: 1.24
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.05

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOS(=O)(=O)c1cccc(C(=O)NCCCCCNC(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1213335
- Molecule type: Small molecule
- Molecular weight: 747.94
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 190.26
- LogP: 2.6
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccc2nc(NC(=O)N/N=C(\C)c3ccc(F)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4537852
- Molecule type: Unknown
- Molecular weight: 413.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.62
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12300; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC1CCN(Cc2ccc(NC(=O)NN=C(c3ccccc3)c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4589920
- Molecule type: Unknown
- Molecular weight: 426.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1cc[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL523354
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## 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: COc1ccc2cc(/C=C/C(=O)O)c3cc(OC)c(OC)cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL498571
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.99
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Caco2 cells after 24 and 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3298795
- Molecule type: Small molecule
- Molecular weight: 485.71
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.12
- LogP: 6.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28080; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N/O
- Properties:
- ChEMBL ID: CHEMBL3298803
- Molecule type: Small molecule
- Molecular weight: 617.87
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.19
- LogP: 8.9
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/STAT3 in human MOLM16 cells assessed as degradation of STAT3 at 1 uM incubated for 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein cereblon/STAT3
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4462902
- Molecule type: Unknown
- Molecular weight: 1130.11
- Heavy atoms: 81
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 310.81
- LogP: 3.72
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4575382
- Molecule type: Unknown
- Molecular weight: 835.8
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 244.33
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against NTR expressing chinese hamster V79 cells after 72 hrs
- Assay organism: Cricetulus griseus
- Assay cell type: V79
- Target name: V79
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(C2CCNP(=O)(N(CCCl)CCCl)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL375660
- Molecule type: Small molecule
- Molecular weight: 382.18
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.71
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(C2CCNP(=O)(N(CCCl)CCCl)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL209962
- Molecule type: Small molecule
- Molecular weight: 381.2
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.51
- LogP: 3.11
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WPMY-1 cells after 72 hrs by AlamarBlue end point assay
- Assay organism: Homo sapiens
- Assay cell type: WPMY-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/CO)[C@H]36)N(C)C5.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3759076
- Molecule type: Small molecule
- Molecular weight: 671.71
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 174.06
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 328.5; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3760006
- Molecule type: Small molecule
- Molecular weight: 655.71
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 153.83
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ATPase activity of CLPB (unknown origin) expressed in Escherichia coli MC4100 at 1 to 100 uM by spectrophotometric analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)c1sc2cccc(Cl)c2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2424784
- Molecule type: Small molecule
- Molecular weight: 367.21
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.24
- LogP: 5.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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: CC(C)[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
- Properties:
- ChEMBL ID: CHEMBL2424789
- Molecule type: Small molecule
- Molecular weight: 441.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human THP1 cells harboring MLL-AF9 oncogene after 20 days by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2171171
- Molecule type: Small molecule
- Molecular weight: 580.73
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 149.69
- LogP: 3.26
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2171172
- Molecule type: Small molecule
- Molecular weight: 630.79
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 149.69
- LogP: 4.28
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mu opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3CC1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3086307
- Molecule type: Small molecule
- Molecular weight: 395.57
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.39
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
- Properties:
- ChEMBL ID: CHEMBL3086303
- Molecule type: Small molecule
- Molecular weight: 381.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.38
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.41