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: Inhibition of mouse Sphk2 expressed in HEK293T cells
- Assay organism: Mus musculus
- Assay cell type: HEK-293T
- Target name: Sphingosine kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL241635
- Molecule type: Small molecule
- Molecular weight: 303.49
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 4.55
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.66

## 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: CCCCCCCCc1ccc([C@H]2CC[C@](N)(CO)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL239537
- Molecule type: Small molecule
- Molecular weight: 303.49
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 4.55
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
- Assay organism: Respiratory syncytial virus
- Target name: Fusion glycoprotein F0
- Target type: SINGLE PROTEIN
- Target organism: Human respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
- Properties:
- ChEMBL ID: CHEMBL243876
- Molecule type: Small molecule
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.87
- LogP: 2.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC(C)(CO)Cn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL4165109
- Molecule type: Small molecule
- Molecular weight: 447.95
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.9
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
- Properties:
- ChEMBL ID: CHEMBL2437066
- Molecule type: Small molecule
- Molecular weight: 444.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 3.04
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.43; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL2437067
- Molecule type: Small molecule
- Molecular weight: 459.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.94
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ARPC4 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Actin-related protein 2/3 complex subunit 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18916.34; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 43300
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN1C[C@@H](CN(Cc2ccccc2)Cc2ccc(F)c(F)c2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL207047
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.8

## 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccnc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL204680
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.67
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 axenic amastigotes after 72 hrs by Alamar blue assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(C)c(S(=O)(=O)n2ccc3ccccc32)c1C
- Properties:
- ChEMBL ID: CHEMBL4070437
- Molecule type: Small molecule
- Molecular weight: 313.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Max respose
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+](C)CC#CCOC(=O)Nc1cccc(Br)c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL41604
- Molecule type: Small molecule
- Molecular weight: 428.69
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 130.57
- LogP: -1.88
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## 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 Max respose; comment Not Active

## Query Molecule B
- Canonical SMILES: C[S+](C)CC#CCOC(=O)Nc1cccc(Cl)c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL41594
- Molecule type: Small molecule
- Molecular weight: 384.24
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 130.57
- LogP: -1.99
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
- Assay tissue: Brain
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCn1nnc(C2CCCNC2)n1
- Properties:
- ChEMBL ID: CHEMBL134122
- Molecule type: Small molecule
- Molecular weight: 191.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: -0.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: C=Cn1ncc(C2=CCCN(C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL130127
- Molecule type: Small molecule
- Molecular weight: 190.25
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cytoplasmic membrane permeabilization in Staphylococcus aureus ATCC 29213 at 1 to 8 times MIC by SYTOX green dye based fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4642150
- Molecule type: Unknown
- Molecular weight: 650.73
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 195.43
- LogP: 4.16
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4641420
- Molecule type: Unknown
- Molecular weight: 878.98
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 301.73
- LogP: 2.75
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293T cells assessed as reduction in cell viability incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL1411763
- Molecule type: Small molecule
- Molecular weight: 331.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56100; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)/C=C2\C(=O)Nc3ccc(Cl)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL4442014
- Molecule type: Unknown
- Molecular weight: 313.74
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bone resorption activity assessed as inhibition of PGE2-stimulated pit formation in ddY mouse osteoclasts
- Assay organism: Mus musculus
- Assay cell type: Osteoclast
- Target name: Osteoclast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/C=C1\OC(/C=C/c2ccccc2)=Nc2c1oc1ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL375808
- Molecule type: Small molecule
- Molecular weight: 464.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.03
- LogP: 6.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## 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=C/C=C1\OC(/C=C/c2ccccc2)=Nc2c1oc1ccc(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL436520
- Molecule type: Small molecule
- Molecular weight: 394.22
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 5.51
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human recombinant N-terminally 6xHis-tagged RORgamma ligand binding domain (unknown origin) expressed in Escherichia coli incubated for 1 hr by FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3105674
- Molecule type: Small molecule
- Molecular weight: 490.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.2
- LogP: 5.02
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay relative to control
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL4649098
- Molecule type: Unknown
- Molecular weight: 454.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## 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: COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(OC)cccc3s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4636339
- Molecule type: Unknown
- Molecular weight: 511.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.15
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacteria NMD-1
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4461260
- Molecule type: Unknown
- Molecular weight: 357.15
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 142.11
- LogP: 0.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: -1
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4463697
- Molecule type: Unknown
- Molecular weight: 389.26
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 0.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL463165
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 3.31
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6590; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL5590923
- Molecular weight: 345.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 28.48
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.42