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: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using pNPG as substrate by spectrophotometric analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Alpha-glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2350; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)CC(c2ccc3ccccc3c2)C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5426458
- Molecular weight: 481.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 79.69
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of catalytic activity of human aminopeptidase N transfected in HEK293 cells assessed as formation of p-nitroaniline
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL1077592
- Molecule type: Small molecule
- Molecular weight: 756.9
- Heavy atoms: 55
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 220.26
- LogP: 1.82
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50.12; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL1077583
- Molecule type: Small molecule
- Molecular weight: 809.97
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 236.05
- LogP: 2.54
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PAK2 (unknown origin) assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1c2ccc(F)cc2N=C(NC2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL5687001
- Molecular weight: 457.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)N1CCC(NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
- Properties:
- ChEMBL ID: CHEMBL5687053
- Molecular weight: 479.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4447439
- Molecule type: Unknown
- Molecular weight: 522.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.42
- LogP: 1.14
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16630; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: O=C1OCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4443777
- Molecule type: Unknown
- Molecular weight: 429.21
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.11
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells after 71 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1094108
- Molecule type: Small molecule
- Molecular weight: 302.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.7

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1097744
- Molecule type: Small molecule
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.26
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans NCPF 3179 assessed as growth inhibition at 1 to 50 mg/mL after 3 days
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2ccc(C(O)(c3cc4cc(-c5ccc(CC)cc5)ccc4o3)C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2282931
- Molecule type: Small molecule
- Molecular weight: 474.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.37
- LogP: 8.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccc(-c2ccc(C(O)(CC)c3cc4cc(-c5ccc(CC)cc5)ccc4o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2282933
- Molecule type: Small molecule
- Molecular weight: 460.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.37
- LogP: 8.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)C(Cc2ccccc2)C(=O)NO)C1=O
- Properties:
- ChEMBL ID: CHEMBL4061504
- Molecule type: Small molecule
- Molecular weight: 453.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 0.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3018; units nM; pChEMBL 5.52
- type Ki; relation =; value 3018; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)c1ccc(OCCCCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4096444
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Uridine-cytidine kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4553820
- Molecule type: Unknown
- Molecular weight: 474.32
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.67
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04
- type IC50; relation =; value 16400; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc2cccc(C)c2O3)cc1
- Properties:
- ChEMBL ID: CHEMBL1592234
- Molecule type: Small molecule
- Molecular weight: 497.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1-c1nc(-c2ccc(Br)cc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL1288905
- Molecule type: Small molecule
- Molecular weight: 324.18
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.47
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccccc3)nc2)c(Br)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1289402
- Molecule type: Small molecule
- Molecular weight: 452.71
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 6.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc(C)c1C
- Properties:
- ChEMBL ID: CHEMBL4534580
- Molecule type: Unknown
- Molecular weight: 410.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.81
- LogP: 5.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## 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 EC50; relation =; value 3150; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(F)cc3F)sc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4468754
- Molecule type: Unknown
- Molecular weight: 435.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.78
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes infected in rat L6 cells assessed as parasite growth inhibition measured after 96 hrs by inverted microscopy analysis
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1[C@@H](CN)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4646533
- Molecule type: Unknown
- Molecular weight: 522.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.64
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## 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: 0.08

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in overnight food intake in wild-type mouse at 10 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL446789
- Molecule type: Small molecule
- Molecular weight: 692.67
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.2
- LogP: 6.83
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## 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: CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL505409
- Molecule type: Small molecule
- Molecular weight: 674.68
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.2
- LogP: 6.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A375 cells assessed as reduction in cell viability incubated for 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(C(=O)CCC7=[N+]8C(=Cc9c(C)cc(C)n9[B-]8(F)F)C=C7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4460893
- Molecule type: Unknown
- Molecular weight: 854.93
- Heavy atoms: 62
- Hydrogen bond acceptors: 5
- TPSA: 91.93
- LogP: 9.07
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCNC(=O)CCC5=[N+]6C(=Cc7c(C)cc(C)n7[B-]6(F)F)C=C5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4466176
- Molecule type: Unknown
- Molecular weight: 814.91
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.44
- LogP: 9.45
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype D/A BF535.W6M.ENV.A1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4075766
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation at 500 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL276915
- Preferred name: 7-HYDROXYFLAVONE
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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: O=c1cc(/C=C/c2ccccc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL228626
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0