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: Inhibitory activity against Acyl-coenzyme A:cholesterol acyltransferase in macrophages
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL135450
- Molecule type: Small molecule
- Molecular weight: 359.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 6.58
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCCCCCCOc1cc(-c2ccccc2)c(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL422286
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.01
- LogP: 6.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-HT1A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCN2CCOc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4204665
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 28.18
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.48; units nM; pChEMBL 8.83

## Query Molecule B
- Canonical SMILES: Fc1cc(N2CCN(CCc3coc4ccccc34)CC2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL4289361
- Molecule type: Small molecule
- Molecular weight: 375.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.51
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL133176
- Molecule type: Small molecule
- Molecular weight: 396.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5623; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL129887
- Molecule type: Small molecule
- Molecular weight: 434.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.96
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Glucokinase regulatory protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
- Properties:
- ChEMBL ID: CHEMBL3746456
- Molecule type: Small molecule
- Molecular weight: 486.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(F)CO2
- Properties:
- ChEMBL ID: CHEMBL3746828
- Molecule type: Small molecule
- Molecular weight: 504
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 5.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma after 5 mins
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

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

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: IgA protease
- Target type: SINGLE PROTEIN
- Target organism: Neisseria gonorrhoeae

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL309191
- Molecule type: Protein
- Molecular weight: 442.47
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 176.58
- LogP: -2.58
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23800; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL311666
- Molecule type: Protein
- Molecular weight: 399.45
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -3.44
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo effect on [3H]-GABA release from rat cortical synaptosomes at 100 uM (No effect)
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)Nc2cccc(CN)c2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL16086
- Molecule type: Small molecule
- Molecular weight: 241.27
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 0.31
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## 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: CN(C)Cc1ccc2c(c1)NC(=O)N(C)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL15937
- Molecule type: Small molecule
- Molecular weight: 269.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 0.91
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(C(=O)O)c2ccccc2)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL420708
- Molecule type: Small molecule
- Molecular weight: 457.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 5.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## 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 IA; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL120244
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GTPBP4 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: GTP-binding protein 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)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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 592.59; units nM; pChEMBL 6.23

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against rat C6 cells assessed as decrease in cell viability measured after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4581410
- Molecule type: Unknown
- Molecular weight: 367.36
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 128.36
- LogP: 1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## 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: O=C1Nc2ccccc2/C1=C/c1cn(CC(O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4533705
- Molecule type: Unknown
- Molecular weight: 511.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.26
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: ES2
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1ccccc1Br)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2332519
- Molecule type: Small molecule
- Molecular weight: 358.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 730; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)Nc1ccccc1Cl)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2332524
- Molecule type: Small molecule
- Molecular weight: 299.76
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1210221
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.01
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCCCC/C=C/C=C1\C(=O)C=C[C@H]1C/C=C/CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@@H](O)CO.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1210222
- Molecule type: Small molecule
- Molecular weight: 819.05
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 151.65
- LogP: 6.97
- Rotatable bonds: 38
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FABP4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5183791
- Molecular weight: 472.96
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 6.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## 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 2511.89; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccc4ccccc4c3)c(-c3ccccc3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5177728
- Molecular weight: 488.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 6.51
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4588327
- Molecule type: Unknown
- Molecular weight: 536.69
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.06
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.45; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4467858
- Molecule type: Unknown
- Molecular weight: 532.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.06
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC90
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus viridans clinical isolate by broth microdilution method
- Assay organism: Streptococcus viridans
- Target name: Streptococcus viridans
- Target type: ORGANISM
- Target organism: Streptococcus viridans

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL126
- Preferred name: LINEZOLID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## 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 MIC90; comment Not Active

## Query Molecule B
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0