jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cyclic cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL262202
- Molecule type: Protein
- Molecular weight: 598.77
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 220.81
- LogP: -0.45
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 517; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL429731
- Molecule type: Protein
- Molecular weight: 1081.29
- Heavy atoms: 78
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 414.6
- LogP: -1.94
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by SRB 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: CCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2316097
- Molecule type: Small molecule
- Molecular weight: 417.86
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.33
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1nc2c3c(ncn2n1)Oc1cc(OCC)ccc1C3c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2316095
- Molecule type: Small molecule
- Molecular weight: 450.88
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.84
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2ccc(=O)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL596221
- Molecule type: Small molecule
- Molecular weight: 236.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.9
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9650; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL2334350
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.9
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against influenza virus A virus A/PR/8/34 (H1N1) at 100 uM
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(C)C(Oc1ccc2c(c1)C[C@H]1OC=C3[C@H]1[C@@]2(C#N)CCCC31OCCO1)(C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL224016
- Molecule type: Small molecule
- Molecular weight: 465.63
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.71
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.54

## 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(C)C(Oc1ccc2c(c1)C[C@H]1OC=C3C=CC[C@]2(C#N)[C@H]31)(C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL375042
- Molecule type: Small molecule
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.25
- LogP: 5.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CRTH2
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1080199
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.92
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CN(c1ccc2c(c1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2181813
- Molecule type: Small molecule
- Molecular weight: 412.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 79.61
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3358114
- Molecule type: Small molecule
- Molecular weight: 523.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.44
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1230468
- Molecule type: Small molecule
- Molecular weight: 495.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.15
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against oxygen-glucose deprivation-induced cell damage in human SH-SY5Y cells assessed as increase in cell viability measured after 5.5 hrs of post OGD challenge by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(Cc7ccc(C#N)cc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4449587
- Molecule type: Unknown
- Molecular weight: 643.91
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.03
- LogP: 7.63
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)NCc6ccc(Cl)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4557945
- Molecule type: Unknown
- Molecular weight: 584.24
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 8.38
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Sodium channel protein type 2 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@H]1C(=O)NC[C@@H]2N1C(=O)CC1CCC(F)(F)CC1
- Properties:
- ChEMBL ID: CHEMBL4442903
- Molecule type: Unknown
- Molecular weight: 487.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.64
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.67

## 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: CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
- Properties:
- ChEMBL ID: CHEMBL4174856
- Molecule type: Small molecule
- Molecular weight: 552.98
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.44
- LogP: 5.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Oka strain assessed as inhibition of plaque formation
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL519667
- Molecule type: Small molecule
- Molecular weight: 305.21
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mouse CB1 receptor
- Assay organism: Mus musculus
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL482356
- Molecule type: Small molecule
- Molecular weight: 419.02
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.83
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL232328
- Molecule type: Small molecule
- Molecular weight: 400.64
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 15.6
- LogP: 6.47
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human 5-lipoxygenase
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL180769
- Molecule type: Small molecule
- Molecular weight: 474.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.22
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL433557
- Molecule type: Small molecule
- Molecular weight: 476.64
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.19
- LogP: 6.1
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human gamma-secretase expressed in CHO cells assessed as effect on Notch1 processing at 100 uM using N100-Flag as substrate incubated for 4 hrs by Western blot analysis relative to DMSO control
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(CN(C(=O)c2ccc3ccccc3c2)C(C)C)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3793902
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2ccccc2c1)N(Cc1ccccc1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3793934
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA102 at 500 uM by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL259972
- Preferred name: MOFEZOLAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## 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: CC(=O)Oc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL25
- Preferred name: ASPIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 180.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Rhizopus
- Target type: ORGANISM
- Target organism: Rhizopus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL475729
- Molecule type: Small molecule
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.66
- LogP: 5.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=S)NN=C1C2CCCC1C(c1ccccc1)NC2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL558264
- Molecule type: Small molecule
- Molecular weight: 364.52
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 62.44
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4205530
- Molecule type: Small molecule
- Molecular weight: 392.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.98
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CN(C)CCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCN(C)C)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855190
- Molecule type: Unknown
- Molecular weight: 511.71
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 57.45
- LogP: 4.02
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of NIK
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL332794
- Preferred name: A-192621
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.33
- LogP: 5.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## 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 % Control; relation =; value 85; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4526341
- Preferred name: A-108
- Molecule type: Unknown
- Molecular weight: 504.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.09
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0