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 TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn2n1
- Properties:
- ChEMBL ID: CHEMBL5284505
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.39
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(-c2cn3cncc3c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5275231
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.16
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: pI50
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2ccc(Oc3ccccc3C)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2273114
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 pI50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC(=O)NCCCc1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2268809
- Molecule type: Small molecule
- Molecular weight: 349.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 4.89
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Detroit 562 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Detroit 562
- Target name: Detroit 562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
- Properties:
- ChEMBL ID: CHEMBL399454
- Molecule type: Small molecule
- Molecular weight: 409.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.39
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 166.7; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCCC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL3356793
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL404201
- Molecule type: Small molecule
- Molecular weight: 604.6
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.32
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## 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 IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-n2c([C@@H](C)N(CC3CCN(C)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1077827
- Molecule type: Small molecule
- Molecular weight: 625.67
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.56
- LogP: 5.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17beta-HSD3
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1Cc2ccccc2CSc2ccc(C(F)(F)F)cc21
- Properties:
- ChEMBL ID: CHEMBL205664
- Molecule type: Small molecule
- Molecular weight: 337.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.86
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2810; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CC(=O)N1Cc2cc(-c3cccc(CN)c3)ccc2CCc2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL383817
- Molecule type: Small molecule
- Molecular weight: 390.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-CRF from human CRF1 receptor expressed in CHO cellular membrane fraction after 1.5 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(C#N)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
- Properties:
- ChEMBL ID: CHEMBL3793070
- Molecule type: Small molecule
- Molecular weight: 397.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.11
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)n(-c3ccccc3)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL3793751
- Molecule type: Small molecule
- Molecular weight: 463.07
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 7.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 mutant strain 190S
- 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: CCc1c(C)nc(O)c(N(C)C)c1Cc1cccc(/C=C/C#N)c1
- Properties:
- ChEMBL ID: CHEMBL185715
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.15
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against Gamma-aminobutyric acid A receptor, alpha 3 expressed in L(tk) cells by displacement of [3H]Ro-151788
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c2cnc3c(c2nn1-c1ccc(F)cc1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL117931
- Molecule type: Small molecule
- Molecular weight: 283.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 3.14
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.65; units nM; pChEMBL 9.19

## Query Molecule B
- Canonical SMILES: Oc1c2c(nn1-c1ccc(Cl)cc1)C1CN(Cc3ccncc3)CCC1N=C2
- Properties:
- ChEMBL ID: CHEMBL323805
- Molecule type: Small molecule
- Molecular weight: 393.88
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.54
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 9.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of KDM5A in human ZR-75-1 cells effect on H3K4me3 expression after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: ZR-75-1
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1/C=N/Nc1ncc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL3793361
- Molecule type: Small molecule
- Molecular weight: 232.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.4
- LogP: 1.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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: NNc1nccc(Oc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3793548
- Molecule type: Small molecule
- Molecular weight: 202.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 1.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110δ/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 μg/ml). Reactions are initiated by the addition of ATP containing 10 μCi of γ-32P-ATP to a final concentration 10 or 100 μM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 l 1N HCl followed by 160 μl CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 μM). For compounds showing significant activity, IC50 determinations are repeated two to four times, and the reported value is the average of these independent measurements.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL6062218
- Molecular weight: 414.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 688523

## Query Molecule B
- Canonical SMILES: CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)sc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5999371
- Molecular weight: 495.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.66
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1sc(N)nc1C3
- Properties:
- ChEMBL ID: CHEMBL3086303
- Molecule type: Small molecule
- Molecular weight: 381.55
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.38
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CNc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(OC)cc4[C@@]1(CCN3CC1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3086307
- Molecule type: Small molecule
- Molecular weight: 395.57
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.39
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-435 cells 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@H](O)[C@@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
- Properties:
- ChEMBL ID: CHEMBL487774
- Preferred name: LATRUNCULOL A
- Molecule type: Small molecule
- Molecular weight: 455.57
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.32
- LogP: 2.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\[C@@H](C)CC[C@@H]2C[C@H](C[C@](O)([C@@H]3CSC(=O)N3)O2)OC(=O)/C=C(/C)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485737
- Preferred name: LATRUNCULOL B
- Molecule type: Small molecule
- Molecular weight: 469.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.32
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A549 cells at 0.1 uM 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: CC1=C2C[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C
- Properties:
- ChEMBL ID: CHEMBL500390
- Preferred name: PUQIENINE A
- Molecule type: Small molecule
- Molecular weight: 445.69
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.56

## 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: CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C
- Properties:
- ChEMBL ID: CHEMBL501714
- Preferred name: PUQIENINE B
- Molecule type: Small molecule
- Molecular weight: 443.67
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 4.44
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED20
- Label type: binary
- Binary semantics: activity
- Target name: Felis catus
- Target type: ORGANISM
- Target organism: Felis catus

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(O)C(OC(=O)CNC(=O)OC(C)(C)C)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL54561
- Molecule type: Small molecule
- Molecular weight: 525.64
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.62
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type ED20; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN4C(C)CCCC4C)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
- Properties:
- ChEMBL ID: CHEMBL538488
- Molecule type: Small molecule
- Molecular weight: 558.16
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.53
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0