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: Cytotoxicity against human A549 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC[C@@H]1C[C@@H]2C[C@@H](CC(=O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL5575938
- Molecular weight: 352.56
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 6.33
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39100; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC[C@@H]1OC(=O)C=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5573943
- Molecular weight: 324.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.31
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(C=O)=C\C(C)C/C=C/[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]21C(=O)CCCO
- Properties:
- ChEMBL ID: CHEMBL3586366
- Molecule type: Small molecule
- Molecular weight: 532.68
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.79
- LogP: 4.3
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11860; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: C/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3586371
- Molecule type: Small molecule
- Molecular weight: 528.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 119.49
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against VSV-G pseudotyped HIV1 harboring wild-type integrase infected in HOS cells pretreated with cells for 3 hrs followed by viral infection measured after 48 hrs by luciferase reporter gene assay
- 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: O=C(NCc1ccc(F)cc1F)c1c(O)c2cc(CCCCCO)cnc2n(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4076810
- Molecule type: Small molecule
- Molecular weight: 433.41
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.68
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: COC(=O)CCc1cnc2c(c1)c(N)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O
- Properties:
- ChEMBL ID: CHEMBL4072381
- Molecule type: Small molecule
- Molecular weight: 432.38
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.54
- LogP: 1.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2 phosphorylation (unknown origin)
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2110732
- Preferred name: DACOMITINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 469.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane
- Assay organism: Sus scrofa
- Assay tissue: Uterus
- Target name: Type-2 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(Cc2cnc[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL219839
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.08
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40.6; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL424755
- Molecule type: Protein
- Molecular weight: 1061.21
- Heavy atoms: 76
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 14
- TPSA: 432.36
- LogP: -1.52
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Resistant Strain Measured in Microorganism System Using Plate Reader - 2037-02_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1899644
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.23
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## 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 AC50; relation =; value 127900; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL1822286
- Molecule type: Small molecule
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK Enzymatic Assay: Methods: A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK-2 and JAK-3) or the IRS-1 peptide (JAK-1 and Tyk-2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 microliter total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0% Tween-20, ATP (4 micromolar for JAK-2 and JAK-3, 40 micromolar for JAK-1 and 7 micromolar for Tyk-2)), 2% DMSO and 1 micromolar peptide substrate (JAKtide for JAK-2 and JAK-3 or IRS-1 peptide for JAK-1 and Tyk-2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 microliter reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK-2, 1 nM JAK-3, 7 nM Tyk2 or 20 nM JAK-1. The assay was run for 240 minutes for JAK-1, 150 minutes for JAK-2, 90 minutes for JAK-3 and 60 minutes for Tyk-2.
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2[nH]cnc3nccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL2103874
- Preferred name: OCLACITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.45
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 1.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95.1; units nM; pChEMBL 7.02; comment 370426

## Query Molecule B
- Canonical SMILES: CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)NC2CCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3925083
- Molecule type: Small molecule
- Molecular weight: 377.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 2.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
- Assay cell type: ovary
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL278751
- Molecule type: Small molecule
- Molecular weight: 275.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.77

## 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 Ki; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)C1
- Properties:
- ChEMBL ID: CHEMBL129997
- Molecule type: Small molecule
- Molecular weight: 416.01
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.6
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against hepatitis A virus genotype 1b infected in human Huh-7.5.1 cells assessed as reduction in virus production incubated for 72 hrs by Nano-Glo luciferase assay
- Assay organism: Hepatovirus A
- Assay cell type: Huh-7.5.1
- Target name: Hepatovirus A
- Target type: ORGANISM
- Target organism: Hepatovirus A

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(Cl)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5173347
- Molecular weight: 541
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 4.97
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COc1cc(OCC(=O)N/N=C/c2ccc(C)cc2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2
- Properties:
- ChEMBL ID: CHEMBL5181438
- Molecular weight: 520.58
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.84
- LogP: 4.62
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 2a JFH-1 infected in human HuH7.5 cells assessed as HCV RNA expression measured 72 hrs post dose by qRT-PCR analysis
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3752241
- Molecule type: Small molecule
- Molecular weight: 485.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 94.19
- LogP: 5.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)cn1
- Properties:
- ChEMBL ID: CHEMBL3752832
- Molecule type: Small molecule
- Molecular weight: 538.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.31
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells measured after 48 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cccc(-c2ccc3nccc(N4CC[C@@H](N)C4)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5549986
- Molecular weight: 368.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.18
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(-c2ccc3nccc(NC4CCNCC4)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5558804
- Molecular weight: 373.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against ascaris suum antigen-evoked increase in neutrophils at bronchoalveolar lavage in cynomolgus monkey at 10 mg/kg, po after 1 hr treated before LTB4 challenge
- Assay organism: Macaca fascicularis
- Assay tissue: Bronchoalveolar lavage
- Target name: Cynomolgus monkey
- Target type: ORGANISM
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1098560
- Molecule type: Small molecule
- Molecular weight: 630.76
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.52
- LogP: 8.25
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## 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(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1094348
- Molecule type: Small molecule
- Molecular weight: 642.72
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.52
- LogP: 8.33
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human THP-1 cells assessed as reduction in cell viability at >=12.5 uM measured after 48 hrs by resazurin dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2[nH]cc(-c3ccc(-c4c[nH]c5ccc(Cl)cc45)nn3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4753791
- Molecule type: Unknown
- Molecular weight: 379.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 6.08
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Clc1ccc2[nH]cc(-c3cnc(-c4c[nH]c5ccc(Cl)cc45)cn3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4756333
- Molecule type: Unknown
- Molecular weight: 379.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 6.08
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ALK4 using casein as substrate in presence of 10 uM ATP by radiometric kinase assay
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4099337
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 1.74
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2761; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL513147
- Molecule type: Small molecule
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.35
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.36