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 Pseudomonas aeruginosa LasR
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional activator protein LasR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NC1CCCCC1=O
- Properties:
- ChEMBL ID: CHEMBL1818522
- Molecule type: Small molecule
- Molecular weight: 309.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 3.71
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCn1nnc(CC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1818523
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 3.22
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells up to 20 ug/mL
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(OC)c2ccc3cc(OC)c(OC)c(OC)c3c2C1OC
- Properties:
- ChEMBL ID: CHEMBL450752
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## 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: COC1=CC(=O)C(C=O)=C(c2c(C)cc(OC)c(OC)c2OC)C1=O
- Properties:
- ChEMBL ID: CHEMBL469033
- Molecule type: Small molecule
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 1.66
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Ebola virus infected in African green monkey Vero 76 cells
- Assay organism: Ebolavirus
- Assay cell type: Vero 76
- Target name: Ebolavirus
- Target type: ORGANISM
- Target organism: Ebolavirus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(Br)c2c1ncn2[C@H]1C(F)=C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4873981
- Molecule type: Unknown
- Molecular weight: 329.13
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## 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: Nc1nccc2c1ncn2[C@H]1C(F)=C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4864364
- Molecule type: Unknown
- Molecular weight: 250.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.14
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4439424
- Molecule type: Unknown
- Molecular weight: 580.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.15
- LogP: 6.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]AMPA from rat recombinant GluR1 expressed in Sf9 cells
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: Glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1onc(O)c1CC(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL13378
- Preferred name: (R,S)-AMPA
- Molecule type: Small molecule
- Molecular weight: 186.17
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: -0.36
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.02; units nM; pChEMBL 10.66

## Query Molecule B
- Canonical SMILES: NC(Cc1c(O)noc1-c1nnn(Cc2ccccc2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL388746
- Molecule type: Small molecule
- Molecular weight: 330.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 153.18
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cc3ccccc3s2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL540639
- Molecule type: Small molecule
- Molecular weight: 753.52
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.52
- LogP: 8.57
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCCC[P+](CCCC)(CCCC)Cc1ccc(-c2ccc(C[P+](CCCC)(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL121350
- Molecule type: Small molecule
- Molecular weight: 655.8
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 7.2
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UACC257 cells
- Assay organism: Homo sapiens
- Assay cell type: UACC-257
- Target name: UACC-257
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2043351
- Molecule type: Small molecule
- Molecular weight: 534.93
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 7.2
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 645; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2043344
- Molecule type: Small molecule
- Molecular weight: 549.94
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.05
- LogP: 7.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL67563
- Molecule type: Small molecule
- Molecular weight: 589.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.39
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 442; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL70010
- Molecule type: Small molecule
- Molecular weight: 603.79
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.39
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAK4 (unknown origin) in presence of ATP
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2312646
- Molecule type: Small molecule
- Molecular weight: 477.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
- Properties:
- ChEMBL ID: CHEMBL2312654
- Molecule type: Small molecule
- Molecular weight: 461.4
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 79.11
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman IgM-stimulated AKT phosphorylation at Ser473 residue preincubated for 60 mins followed by antihuman IgM stimulation and measured after 15 mins
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL4445566
- Molecule type: Unknown
- Molecular weight: 442.87
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.9
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(F)c4c(=O)n3-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL4463472
- Molecule type: Unknown
- Molecular weight: 457.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 101.18
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MNK2 using 5-FAM-TATKSGSTTKNRFVV-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 2 hrs by IMAP assay
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C/C=C/CCCC/C=C/c2cc(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2012384
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.18
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1610; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: C[C@H]1C/C=C/[C@H]2OC(C)(C)O[C@H]2CC/C=C/c2cc(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL2012392
- Molecule type: Small molecule
- Molecular weight: 374.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 3.92
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity in 7,12-dimethylbenz [a]anthracene-induced non-lactating mammary glands solid tumor model of female Swiss albino mouse assessed as regeneration of caspase-3 positive brown expression in mammary gland at 10 mg/kg, ip measured by immunostaining method
- Assay organism: Mus musculus
- Assay cell type: Breast cancer cell line
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1
- Properties:
- ChEMBL ID: CHEMBL5173449
- Molecular weight: 387.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.12
- LogP: 1.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## 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(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12
- Properties:
- ChEMBL ID: CHEMBL5204417
- Molecular weight: 379.24
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.5
- LogP: 2.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse LBD fused FXR in HEK293 cells incubated for 30 min by envision plate reader method
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5182534
- Molecular weight: 643.72
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.69
- LogP: 7.5
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4862974
- Molecule type: Unknown
- Molecular weight: 615.44
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.35
- LogP: 8.26
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors: Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493163, AID504444, AID504648]
- Assay organism: Homo sapiens
- Target name: Nuclear factor erythroid 2-related factor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL180427
- Molecule type: Small molecule
- Molecular weight: 376.2
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 90.39
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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 Potency; value 7307.8; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1439172
- Molecule type: Small molecule
- Molecular weight: 319.14
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.6
- LogP: 1.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ALK3 by KdELECT assay
- Assay organism: Homo sapiens
- Target name: Bone morphogenetic protein receptor type-1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4247751
- Molecule type: Small molecule
- Molecular weight: 301.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 3.76
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4244382
- Molecule type: Small molecule
- Molecular weight: 434.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.25
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.21