jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 by enzymatic assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5190394
- Molecular weight: 499.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.19

## 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: CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5173283
- Molecular weight: 549.57
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.17
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human p300/CBP using [3H]-acetyl CoA at 50 uM after 2 hrs by scintillation counting relative to control
- Assay organism: Homo sapiens
- Target name: CREB-binding protein/Histone acetyltransferase p300
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Cl)c1)=N/O)/C(Cc1ccc(O)c(Cl)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL1818033
- Molecule type: Small molecule
- Molecular weight: 575.5
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 163.84
- LogP: 3.46
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## 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(NCCSSCCNC(=O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL1818034
- Molecule type: Small molecule
- Molecular weight: 822.19
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 163.84
- LogP: 5.21
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 amastigotes infected in African green monkey Vero cells after 72 hrs by Giemsa-staining based microscopic assay
- Assay organism: Trypanosoma cruzi
- Assay cell type: Vero
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.NCCN(CCN)CCNCc1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL4451604
- Molecule type: Unknown
- Molecular weight: 433.86
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 67.31
- LogP: 2.83
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: LN-18
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5191892
- Molecular weight: 444.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.67
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1970; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
- Properties:
- ChEMBL ID: CHEMBL5087558
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.78
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of gamma-secretase in CHO cells overexpressing APP V717 mutant assessed as reduction in amyloid beta42 level after 17 hrs by ELISA
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2146743
- Molecule type: Small molecule
- Molecular weight: 503.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 7.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC1CCN(C(c2ccc(F)cc2)c2ccc(C(CC3CC3)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2146732
- Molecule type: Small molecule
- Molecular weight: 539.61
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 8.3
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as change in intracellular calcium level by Fluo-4 AM dye based calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## 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](C)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: CHEMBL410972
- Molecule type: Protein
- Molecular weight: 3297.68
- Heavy atoms: 234
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 46
- TPSA: 1385.09
- LogP: -14
- Rotatable bonds: 108
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## 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 EC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4518483
- Preferred name: DANUGLIPRON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 555.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.5
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human hepatic microsomes at 1 uM after 60 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccccc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL1836165
- Molecule type: Small molecule
- Molecular weight: 494.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 3.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(C(=O)NCC2(C(=O)O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1836263
- Molecule type: Small molecule
- Molecular weight: 516.94
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3400659
- Molecule type: Small molecule
- Molecular weight: 552.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 3.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
- Properties:
- ChEMBL ID: CHEMBL3621294
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 3.29
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## 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 60.2; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
- Properties:
- ChEMBL ID: CHEMBL3621296
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 2.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4167570
- Molecule type: Small molecule
- Molecular weight: 462.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.95
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.15; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL4167759
- Molecule type: Small molecule
- Molecular weight: 395.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 78.76
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Beta-glucuronidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
- Properties:
- ChEMBL ID: CHEMBL4440535
- Molecule type: Unknown
- Molecular weight: 219.24
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## 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: C[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
- Properties:
- ChEMBL ID: CHEMBL4437435
- Molecule type: Unknown
- Molecular weight: 219.24
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 4 hrs measured every 15 secs for 20 mins by fluorescence analysis
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1939846
- Molecule type: Small molecule
- Molecular weight: 404.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.22
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.5; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1939844
- Molecule type: Small molecule
- Molecular weight: 342.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.22
- LogP: 0.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Evaluated for induce circling behavior in the rat expressed as rotational behavior (turns/h); IA = inactive
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.CCCN(CCC)C1CCCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL537391
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.71

## 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: Br.NC1CCCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL541355
- Molecule type: Small molecule
- Molecular weight: 242.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.47
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to aster A (unknown origin) by fluorescence polarization method
- Assay organism: Homo sapiens
- Target name: Protein Aster-A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
- Properties:
- ChEMBL ID: CHEMBL5591294
- Molecular weight: 835.94
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 223.37
- LogP: 2.19
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
- Properties:
- ChEMBL ID: CHEMBL5568818
- Molecular weight: 819.94
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 214.14
- LogP: 2.95
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BT549 cells <=10 ug/ml after 2 to 7 days by neutral red assay
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@H]5[C@@H](C)[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL470984
- Preferred name: CHAPARRIN
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: -0.04
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.34

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](O)C(=O)[C@]2(C)[C@H]3[C@H](O)C(=O)[C@H](C)[C@@H]4CC(=O)O[C@H](C[C@@H]12)[C@]34C
- Properties:
- ChEMBL ID: CHEMBL345221
- Preferred name: AMAROLIDE
- Molecule type: Small molecule
- Molecular weight: 364.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 1.12
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0