jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium abscessus N-terminal His-tagged 3C protease linked full length tRNA (m1-G37) methyltransferase expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
- Assay organism: Mycobacteroides abscessus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(COC(=O)c2cn[nH]c2)cc(N2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4517357
- Molecule type: Unknown
- Molecular weight: 301.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.45
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## 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 Kd; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)n[nH]c1-c1ccc2ccn(Cc3cccnc3O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4471268
- Molecule type: Unknown
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.54
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as stimulation of luciferase activity by CRE-driven luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Follicle-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCOCCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
- Properties:
- ChEMBL ID: CHEMBL1651826
- Molecule type: Small molecule
- Molecular weight: 1313.62
- Heavy atoms: 94
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 19
- TPSA: 279.01
- LogP: 10.21
- Rotatable bonds: 30
- Ring count: 10
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.02

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCn4cc(COc5ccc([C@@]6(C)CC(C)(C)N(C(C)=O)c7ccc(NC(=O)c8ccc(-c9ccccc9)cc8)cc76)cc5)nn4)nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
- Properties:
- ChEMBL ID: CHEMBL1651823
- Molecule type: Small molecule
- Molecular weight: 1181.46
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 251.32
- LogP: 10.16
- Rotatable bonds: 21
- Ring count: 10
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac substrate preincubated for 5 mins before NADPH addition and measured after 20 mins post NADPH addition
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3410000
- Molecule type: Small molecule
- Molecular weight: 417.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.03
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## 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 TDI; comment Active

## Query Molecule B
- Canonical SMILES: CNc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1C
- Properties:
- ChEMBL ID: CHEMBL3410009
- Molecule type: Small molecule
- Molecular weight: 367.5
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.06
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HCT15 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2CCCCC2C(=O)N1CCOCCOCCN1C(=O)C2CCCCC2C1=O
- Properties:
- ChEMBL ID: CHEMBL4083886
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 1.37
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23800; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL123292
- Preferred name: CYCLOHEXIMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c(C)c1-c1cc(-c2ccnc3nc[nH]c23)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5433198
- Molecular weight: 321.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.39
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccnc3[nH]ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5415735
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.37
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction in presence of TRPV1 antagonist capsazepine
- Assay organism: Rattus norvegicus
- Assay tissue: Artery
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(OC)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4747170
- Molecule type: Unknown
- Molecular weight: 425.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 7.49
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 63.1; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL472898
- Molecule type: Small molecule
- Molecular weight: 425.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 7.49
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HePTP
- Target name: Tyrosine-protein phosphatase non-receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL565371
- Molecule type: Small molecule
- Molecular weight: 618.78
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.88
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL565795
- Molecule type: Small molecule
- Molecular weight: 612.15
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.73
- LogP: 5.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced IL8 release in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL384590
- Molecule type: Small molecule
- Molecular weight: 490.84
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 96.25
- LogP: 5.09
- Rotatable bonds: 28
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15200; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL221242
- Molecule type: Small molecule
- Molecular weight: 463.78
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 108.28
- LogP: 2.72
- Rotatable bonds: 26
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL422977
- Molecule type: Small molecule
- Molecular weight: 568.89
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 6.83
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3715.35; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL302179
- Molecule type: Small molecule
- Molecular weight: 554.86
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 6.44
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL284939
- Molecule type: Small molecule
- Molecular weight: 709.84
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.31
- LogP: 4.27
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
- Properties:
- ChEMBL ID: CHEMBL202991
- Molecule type: Small molecule
- Molecular weight: 540.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 138.68
- LogP: 2.9
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against leukotriene D4 receptor
- Assay organism: Cavia porcellus
- Target name: Cysteinyl leukotriene receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O[C@@H]1c2ccc(OCc3ccc4ccccc4n3)cc2OC[C@H]1Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL170226
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.47
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@H]1Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL414462
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.47
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL22778
- Molecule type: Small molecule
- Molecular weight: 265.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 6.3; units nM; pChEMBL 8.2; comment Inconclusive

## Query Molecule B
- Canonical SMILES: OCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1397797
- Molecule type: Small molecule
- Molecular weight: 98.1
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: -0.1
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of mcl-1 levels in human MOLM-13 cells at 1 to 2 uM incubated for 12 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1952329
- Preferred name: SGI-1776
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 405.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.69
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## 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)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4869634
- Molecule type: Unknown
- Molecular weight: 486.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity against DSS-induced ulcerative colitis C57BL/6J mouse model assessed as reduction in IL-23 production at 10 mg/kg, po administered for 7 days and measured on day 7 by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3358920
- Preferred name: ETRASIMOD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 457.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.32
- LogP: 6.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: [O-][S@@+](/C=C/CCN=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4440028
- Molecule type: Unknown
- Molecular weight: 373.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced IL-10 production at 20 uM preincubated for 4 hr followed by LPS addition and measured after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C([O-])CNP([O-])(=S)c1ccccc1.[Li+].[Li+]
- Properties:
- ChEMBL ID: CHEMBL4745433
- Molecule type: Unknown
- Molecular weight: 243.08
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.22
- LogP: -7.67
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C([O-])[C@H](Cc1cc2ccccc2[nH]1)NP([O-])(=S)c1ccccc1.[Li+].[Li+]
- Properties:
- ChEMBL ID: CHEMBL4784620
- Molecule type: Unknown
- Molecular weight: 372.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.01
- LogP: -5.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1