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 PIKFYVE in HEK293 cells by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 1-phosphatidylinositol 3-phosphate 5-kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(C#CC4CC4)cc13)CC2
- Properties:
- ChEMBL ID: CHEMBL5194053
- Molecular weight: 300.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 3.07
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cn1cncc1C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CC3
- Properties:
- ChEMBL ID: CHEMBL5192827
- Molecular weight: 340.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.41
- LogP: 2.44
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NS5A in HCV genotype 2b assessed as replicon RNA levels by real time PCR based cell based assay
- Assay organism: Hepatitis C virus subtype 2b
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3828599
- Molecule type: Small molecule
- Molecular weight: 862.04
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 188.8
- LogP: 8.11
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.1

## 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 EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3828638
- Molecule type: Small molecule
- Molecular weight: 888.08
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 188.8
- LogP: 8.65
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Discoidin domain-containing receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL498947
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.97
- LogP: 5.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## 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: CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL522387
- Molecule type: Small molecule
- Molecular weight: 399.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.97
- LogP: 5.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
- Properties:
- ChEMBL ID: CHEMBL177918
- Molecule type: Small molecule
- Molecular weight: 623.75
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.2
- LogP: 4.53
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
- Properties:
- ChEMBL ID: CHEMBL177917
- Molecule type: Small molecule
- Molecular weight: 567.64
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 139.2
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-lactamase AmpC (unknown origin) pre-incubated with compound for 5 mins followed by substrate addition and measured after 1.5 mins by absorbance based plate reader analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(NC(=O)c2cccc(-c3cnc4[nH]c(=O)n(C)c4c3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5438519
- Molecular weight: 368.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.78
- LogP: 3.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## 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: Oc1ccccc1-c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5407297
- Molecular weight: 211.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.8
- LogP: 2.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in Sprague-Dawley rat primary mixed glial cells assessed as inhibition of LPS-induced NO production pretreated for 2 hrs followed by LPS addition measured after 48 hrs by Griess assay
- Assay organism: Rattus norvegicus
- Assay cell type: Primary glial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(C=O)cc(OC)c2O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4091283
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 42950; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/c1cc(O)c(O)cc1-c1cc2cccc(O)c2o1
- Properties:
- ChEMBL ID: CHEMBL3409196
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Mucor miehei
- Assay organism: Rhizomucor miehei
- Target name: Rhizomucor miehei
- Target type: ORGANISM
- Target organism: Rhizomucor miehei

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(OCC=C(C)C)c2c(c1C(=O)O)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL504172
- Molecule type: Small molecule
- Molecular weight: 306.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.06
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## 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: COC(=O)c1c(OC)c(C)c(OCC=C(C)C)c2c1C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL463486
- Molecule type: Small molecule
- Molecular weight: 320.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human AXL
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL517956
- Preferred name: ASTROGORGIADIOL
- Molecule type: Small molecule
- Molecular weight: 400.65
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1922225
- Molecule type: Small molecule
- Molecular weight: 410.64
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 7.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Plasmodium falciparum D6
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NCCCCN(Cc1ccc(OCCCc2ccccc2)cc1)Cc1ccc(OCCCc2ccccc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL349114
- Molecule type: Small molecule
- Molecular weight: 650.78
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 8.08
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.11

## 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 EC50; relation =; value 1120; units nM; pChEMBL 5.95
- type EC50; relation =; value 1040; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(COc2ccc(CN(CCCN)Cc3ccc(OCc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL158130
- Molecule type: Small molecule
- Molecular weight: 692.86
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 9.42
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1288758
- Molecule type: Small molecule
- Molecular weight: 615.64
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 159.79
- LogP: 2.85
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(OCc3cn(-c4ccnc5cc(Cl)ccc45)nn3)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1290202
- Molecule type: Small molecule
- Molecular weight: 526.98
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.36
- LogP: 5.96
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Hs-578T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4634467
- Molecule type: Unknown
- Molecular weight: 432.13
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

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

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN1C(=O)[C@@H]2C/C(=C\N(C)C)C(=O)N2C1N(C)C
- Properties:
- ChEMBL ID: CHEMBL4635002
- Molecule type: Unknown
- Molecular weight: 358.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.33
- LogP: 0.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant NAE assessed as inhibition of NEDD8-UbcH12 complex formation at <10 nM after 1.5 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CCOCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2017207
- Molecule type: Small molecule
- Molecular weight: 416.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 175.15
- LogP: -2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.47

## 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: NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CCC5CCCCC5C4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2017019
- Molecule type: Small molecule
- Molecular weight: 468.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 165.92
- LogP: -0.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of platelet aggregation by measuring its effect on the ADP-stimulated aggregation of human platelets
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCS(=O)(=O)NC(CC#Cc1ccc2nc(C)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL117985
- Molecule type: Small molecule
- Molecular weight: 502.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.39
- LogP: 2.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CCCCS(=O)(=O)NC(CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL142797
- Molecule type: Small molecule
- Molecular weight: 598.77
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 139.5
- LogP: 3.1
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of conatumumab-induced apoptosis in human SKMES1 cells at 2.5 uM after 5 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MES-1
- Target name: SK-MES-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2431768
- Preferred name: LCL-161
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.4
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## 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: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
- Properties:
- ChEMBL ID: CHEMBL2436226
- Molecule type: Small molecule
- Molecular weight: 534.06
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.54
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in IFNgamma-induced human MDA-MB-231 cells using tryptophan as substrate preincubated for 4 hrs followed by substrate addition for 5 hrs by spectrophotometric method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2c3c(C)n[nH]c3Oc3[nH]nc(N)c32)cc1O
- Properties:
- ChEMBL ID: CHEMBL3936225
- Molecule type: Small molecule
- Molecular weight: 313.32
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.07
- LogP: 2.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2c1C(c1ccc(F)c(Cl)c1)c1c(N)n[nH]c1O2
- Properties:
- ChEMBL ID: CHEMBL3974564
- Molecule type: Small molecule
- Molecular weight: 319.73
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.61
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.09