jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in UV irradiation-induced hyperalgesia Sprague-Dawley rat model assessed as inhibition of thermal hyperalgesia by measuring paw withdrawal latency at 0.3 to 3 mg/kg, po administered 48 hrs after UV treatment measured up to 6 hrs post dose
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4207042
- Molecule type: Small molecule
- Molecular weight: 474.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.78
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4210892
- Molecule type: Small molecule
- Molecular weight: 521.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.57
- LogP: 3.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL211326
- Molecule type: Small molecule
- Molecular weight: 408.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.13
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2720; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL379575
- Molecule type: Small molecule
- Molecular weight: 380.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 4.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin assessed as inhibition of fibrinolysis in presence of fibrinogen
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL877
- Preferred name: TRANEXAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 0.84
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CCCCCCNC(=O)[C@H](Cc1ccc(OCc2cccnc2)cc1)NC(=O)c1ccc(CN)cc1
- Properties:
- ChEMBL ID: CHEMBL3754193
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 4.16
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N[C@H](CNC1CC(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL59211
- Molecule type: Small molecule
- Molecular weight: 480.65
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 142.28
- LogP: 1.4
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.19

## 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 IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL291020
- Preferred name: CONDURITOL B EPOXIDE
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: -2.79
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of PDHA1 phosphorylation in human PSN1 cells at IC50 incubated for 24 hrs by ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: PSN1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(-c3nnc(N)nc3-c3cn(C)c4ncc(Br)cc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL5411651
- Molecular weight: 450.3
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.53
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## 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(-c2nnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc21
- Properties:
- ChEMBL ID: CHEMBL5412018
- Molecular weight: 499.17
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.3
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in Albino mouse assessed as increase in line of active swimming at 10 mmol/Kg, po administered through intragastric tube measured after 40 mins by porsolt test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC(C)c1c(O)nc(SCCN(CC)CC)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5424748
- Molecular weight: 349.93
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.22
- LogP: 3.23
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.53

## 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)c1c(O)nc(SCCN2CCCC2)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5395487
- Molecular weight: 319.86
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.22
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells measured after 24 hrs by resazurin based fluorescence method
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccccc1Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3984613
- Molecule type: Small molecule
- Molecular weight: 465.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 150.69
- LogP: 2.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34400; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3914801
- Molecule type: Small molecule
- Molecular weight: 465.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 150.69
- LogP: 2.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 5 days by CellTiter-Glo 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: CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC(CF)CC3)cc2)Oc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4563316
- Molecule type: Unknown
- Molecular weight: 489.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 6.22
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4438260
- Molecule type: Unknown
- Molecular weight: 463.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 5.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]12COc1cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL3907255
- Molecule type: Small molecule
- Molecular weight: 429.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.14
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 869; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL3707218
- Preferred name: FUNAPIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 429.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.14
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse liver microsomes at 3 uM up to 50 mins by LCMS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4068763
- Molecule type: Small molecule
- Molecular weight: 517.61
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 97.55
- LogP: 5.32
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4097594
- Molecule type: Small molecule
- Molecular weight: 502.59
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.52
- LogP: 5.24
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCMV infected in HEL cells assessed as reduction of virus plaque formation
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: C=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)C=CC=C(C)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1163885
- Preferred name: GYROSANOL B
- Molecule type: Small molecule
- Molecular weight: 286.46
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: C=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@H](C1)C(C)=CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1163918
- Preferred name: GYROSANOL A
- Molecule type: Small molecule
- Molecular weight: 288.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, tissue-nonspecific isozyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCC(=O)Nc2nc[nH]n2)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL1698744
- Molecule type: Small molecule
- Molecular weight: 311.14
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.9
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4930; units nM; pChEMBL 5.31; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc[nH]n1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1703721
- Molecule type: Small molecule
- Molecular weight: 412.26
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.84
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC2c3ccccc3C(=O)C(=O)C2C1Nc1ccc(Br)cc1Br
- Properties:
- ChEMBL ID: CHEMBL576075
- Molecule type: Small molecule
- Molecular weight: 479.17
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1NC1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL571623
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.54
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in presence of DPP4 assessed as peptide degradation after 24 hrs by HPLC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL525224
- Molecule type: Protein
- Molecular weight: 3447.7
- Heavy atoms: 243
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 46
- TPSA: 1385.09
- LogP: -11.89
- Rotatable bonds: 110
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL499397
- Molecule type: Protein
- Molecular weight: 3539.69
- Heavy atoms: 248
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 45
- TPSA: 1347.79
- LogP: -9.62
- Rotatable bonds: 109
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antineoplastic activity against mouse B16 cells allografted in BDF1 mouse assessed as survival at 2 mg/kg qd for 9 days
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL49442
- Preferred name: AMETANTRONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 122.72
- LogP: 0.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

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

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

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1