jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Oryza sativa (rice)
- Assay organism: Oryza sativa
- Target name: Oryza sativa
- Target type: ORGANISM
- Target organism: Oryza sativa

## Reference Molecule A
- Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2273059
- Molecule type: Small molecule
- Molecular weight: 356.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.41
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

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

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

## Query Molecule B
- Canonical SMILES: c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL2273067
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.46
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(Br)cc2)N=C2C=CC=CN12
- Properties:
- ChEMBL ID: CHEMBL3973005
- Molecule type: Small molecule
- Molecular weight: 301.14
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL611941
- Preferred name: 4'-METHOXY-AURONE
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKOV3 cells assessed as reduction in cell viability after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3c(N4CCOCC4)nc(C#N)nc3n2)cc1CO
- Properties:
- ChEMBL ID: CHEMBL4239569
- Molecule type: Small molecule
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.39
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 660; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C)nc3n2)cc1CO
- Properties:
- ChEMBL ID: CHEMBL4240170
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.6
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL541
- Preferred name: BENZOIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 122.12
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.38
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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: O=C(O)c1cc2occc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL492591
- Molecule type: Small molecule
- Molecular weight: 151.12
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.23
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A/PR8/H1N1 virus infected in MDCK cells assessed as inhibition of virus yield after 48 hrs
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3093472
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## 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: CCOC(=O)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3093471
- Molecule type: Small molecule
- Molecular weight: 210.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH-1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccn2c3c(nc2c1)CCNC3
- Properties:
- ChEMBL ID: CHEMBL3651085
- Molecule type: Small molecule
- Molecular weight: 411.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.22
- LogP: 3.21
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 616; units nM; pChEMBL 6.21; comment 294205

## Query Molecule B
- Canonical SMILES: CC(C)N1CCn2c(nc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1
- Properties:
- ChEMBL ID: CHEMBL3651082
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.29
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity against human RBC infected with CQ-resistant Plasmodium falciparum W2 at 10 to 45 uM
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4635120
- Molecule type: Unknown
- Molecular weight: 567.56
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.92
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## 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: CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4c5ccc(Cl)cc5nc5ccc(OC)cc45)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4639428
- Molecule type: Unknown
- Molecular weight: 601.08
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.9
- LogP: 6.34
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes infected in rat L6 cells after 96 hrs by beta-galactosidase reporter gene assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cc1ccncc1-c1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4067534
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8940; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=c1nc(-c2ccccc2)c2cc(-c3ccc(F)cc3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4104822
- Molecule type: Small molecule
- Molecular weight: 316.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(S)=N/[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL433805
- Molecule type: Small molecule
- Molecular weight: 838.92
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 288.02
- LogP: -0.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL177372
- Molecule type: Small molecule
- Molecular weight: 779.83
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 275.66
- LogP: -0.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against CX3C chemokine receptor 4-specific monoclonal antibody 12G5 (mAb-12G5) binding to human chemokinin receptor CXCR4 in lymphocytic SUP-T1 cells
- Assay cell type: SUP-T1
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1
- Properties:
- ChEMBL ID: CHEMBL543895
- Molecule type: Small molecule
- Molecular weight: 583.71
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: Br.c1cc2nc(c1)CCNCCN(Cc1ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc1)CCNCC2
- Properties:
- ChEMBL ID: CHEMBL1202231
- Molecule type: Small molecule
- Molecular weight: 651.74
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 80.38
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human IL-17A assessed as dissociation constant in PBS-T measured after 60 mins by Biolayer interferometry
- Assay organism: Homo sapiens
- Target name: Interleukin-17A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4865303
- Molecule type: Unknown
- Molecular weight: 1478.76
- Heavy atoms: 103
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 20
- TPSA: 501.72
- LogP: -1.63
- Rotatable bonds: 41
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4871209
- Molecule type: Unknown
- Molecular weight: 1444.74
- Heavy atoms: 100
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 20
- TPSA: 501.72
- LogP: -1.83
- Rotatable bonds: 41
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum dUTPase
- Assay organism: Plasmodium falciparum
- Target name: dUTP pyrophosphatase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL211181
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.89
- LogP: 3.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=c1ccn(CCC(CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL378101
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.12
- LogP: 3.12
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)COC1=C(CC2CC2)C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1829813
- Molecule type: Small molecule
- Molecular weight: 516.1
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 5.72
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2524; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)COC1=C(C(C)C)C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1829811
- Molecule type: Small molecule
- Molecular weight: 504.09
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 5.58
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in gastrointestinal tract of BALB/c mouse at 20 mg/kg, ip measured after 4 hrs by UHPLC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Gastrointestinal tract
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)OCCSSCCOCCOCCOc4cc(O)c(C(=O)CCc5ccc(O)cc5)c(O)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL5415097
- Molecular weight: 917.02
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 222.4
- LogP: 6.58
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL481
- Preferred name: IRINOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: rhinovirus A68
- Target type: ORGANISM
- Target organism: rhinovirus A68

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## 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 515; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5619521
- Molecular weight: 426.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.59
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.24