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 CHO cells
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4073226
- Molecule type: Small molecule
- Molecular weight: 591.83
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.86
- LogP: 7.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89200; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Oc1cc(F)cc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4090800
- Molecule type: Small molecule
- Molecular weight: 628.8
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 7.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodstream forms after 70 hrs by Alamar blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL166
- Preferred name: MELARSOPROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 398.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 122.97
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(CC[C@@H]2C(=O)CCCC2(C)C)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4164631
- Molecule type: Small molecule
- Molecular weight: 304.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Dose required to induce hypersensitivity in mice (ip); not active at a dose of 50 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC1(c2ccc(Cl)cc2Cl)Cc2ccccc2C2=NCCN21
- Properties:
- ChEMBL ID: CHEMBL164667
- Molecule type: Small molecule
- Molecular weight: 333.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.83
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.87

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: OC1(c2cccnc2)Cc2ccccc2C2=NCCN21
- Properties:
- ChEMBL ID: CHEMBL168008
- Molecule type: Small molecule
- Molecular weight: 265.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of chemoresistant human MIAPaCa2 cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(CCc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL569431
- Molecule type: Small molecule
- Molecular weight: 418.49
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: 0.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc(C#Cc2nc(C(N)=O)n(COCCO)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL579002
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.26
- LogP: 1.48
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHOK1 cell membrane
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL493816
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 2.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL495212
- Molecule type: Small molecule
- Molecular weight: 478.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 4.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
- Assay organism: Homo sapiens
- Target name: Group 10 secretory phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4205511
- Molecule type: Small molecule
- Molecular weight: 407.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 107.44
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## 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: NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cc(CCC(=O)O)ccn1
- Properties:
- ChEMBL ID: CHEMBL4213094
- Molecule type: Small molecule
- Molecular weight: 393.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 107.44
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe
- Target name: Pepsin A
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NC(CC(C)C)[C@@H](O)CO)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL322823
- Molecule type: Small molecule
- Molecular weight: 657.89
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 206.19
- LogP: 0.98
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.05; units nM; pChEMBL 10.34

## Query Molecule B
- Canonical SMILES: CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL112794
- Molecule type: Small molecule
- Molecular weight: 399.58
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 1.98
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)(C#N)c1ccc(Nc2c(C(N)=O)cnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3736298
- Molecule type: Small molecule
- Molecular weight: 457.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.69
- LogP: 6.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4560; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cnc2ccc(-c3ccc(N)nc3)cc2c1Nc1ccc(C(C)(C)C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3736275
- Molecule type: Small molecule
- Molecular weight: 436.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.72
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose administered subcutaneously in mouse writhing assay; No significant inhibition at 10 mg/kg, the highest dose tested
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL353943
- Molecule type: Small molecule
- Molecular weight: 451.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 3.25
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.46

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(OCc2ccc(C(=O)O)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL170935
- Molecule type: Small molecule
- Molecular weight: 531.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 130.75
- LogP: 3.7
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for CAMK1G; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Calcium/calmodulin-dependent protein kinase type 1G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL24828
- Preferred name: VANDETANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.74
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans MTCC 227 after 24 hr by modified agar well diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(C2CC(c3ccc(OC)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2237652
- Molecule type: Small molecule
- Molecular weight: 483.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.68
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)cc3OC)C2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2237651
- Molecule type: Small molecule
- Molecular weight: 483.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.68
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human integrase alphaVbeta3 expressed in african green monkey Vero E6 cells assessed as inhibition of Hantaan 76/118 viral entry at 1 mM
- Assay organism: Homo sapiens
- Assay cell type: Vero
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630962
- Molecule type: Protein
- Molecular weight: 565.72
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 170.93
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1
- Properties:
- ChEMBL ID: CHEMBL1631618
- Molecule type: Small molecule
- Molecular weight: 458.59
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.05
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1950013
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.05
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1950009
- Molecule type: Small molecule
- Molecular weight: 312.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.05
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LAL in human GM05659 cell lysate assessed as reduction in lysosomal storage organelle cholesterol level at 0.1 to 10 uM after 4 days by bicinchoninic acid assay
- Assay organism: Homo sapiens
- Target name: Lysosomal acid lipase/cholesteryl ester hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1082518
- Molecule type: Small molecule
- Molecular weight: 300.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 77.02
- LogP: 0.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.77

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Oc1nsnc1N1CCCC1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1085856
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 67.79
- LogP: 0.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4447225
- Molecule type: Unknown
- Molecular weight: 647.69
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.99
- LogP: 7.5
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## 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: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4536115
- Molecule type: Unknown
- Molecular weight: 635.64
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.22
- LogP: 6.1
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1