jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human PK9 cells at 5 to 40 uM after 24 to 72 hrs by Annexin V/7-AAD staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PK9
- Target name: PK9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCC(=O)N1CCC[C@H]1COCCCCCCCCC/C=C/c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4215406
- Molecule type: Small molecule
- Molecular weight: 499.14
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 6.88
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## 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: CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1C(=O)CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4210988
- Molecule type: Small molecule
- Molecular weight: 445.13
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 6.41
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT1 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
- Assay organism: Homo sapiens
- Target name: Signal transducer and activator of transcription 1-alpha/beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL1332452
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.02
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3307; units nM; pChEMBL 5.48; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1316867
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 4.76
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to H-Ras DNA (unknown origin) at 1 uM after 24 hrs by dialysis based spectrophotometric method
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1
- Properties:
- ChEMBL ID: CHEMBL4084330
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.01
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## 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: c1ccc2c(NCc3cn(CCCN4CCCC4)nn3)c3oc4ccccc4c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL4069001
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.01
- LogP: 4.82
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C/C=C/NNC(=O)COc1ccc(Cl)cc1C
- Properties:
- ChEMBL ID: CHEMBL4645401
- Molecule type: Unknown
- Molecular weight: 372.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 3.88
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Oc1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4633315
- Molecule type: Unknown
- Molecular weight: 279.13
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: DDB1- and CUL4-associated factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5413113
- Molecular weight: 368.82
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.87
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: N#CC[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5406860
- Molecular weight: 368.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.57
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition activity against Toxoplasma gondii (Toxoplasma gondii) Dihydrofolate reductase
- Assay organism: Toxoplasma gondii
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COc1cc(CCCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL176332
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.51
- LogP: 2.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL119
- Preferred name: TRIMETREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 369.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.54
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HSV-2 G by cell based assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: C[n+]1ccccc1C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL2334545
- Molecule type: Small molecule
- Molecular weight: 517.28
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 148.89
- LogP: -6.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## 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: CCCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL2041079
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.18
- LogP: -1.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
- Assay organism: Homo sapiens
- Target name: Chromobox protein homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4646516
- Molecule type: Unknown
- Molecular weight: 1067.26
- Heavy atoms: 76
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 320.62
- LogP: 2.73
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.39
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4647581
- Molecule type: Unknown
- Molecular weight: 1470.53
- Heavy atoms: 101
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 399.05
- LogP: 5.51
- Rotatable bonds: 35
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.36
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in bone structures of female nude mouse harboring null mutation of CD1 antigen complex xenografted with human U-87 MG cells at 5 to 7.4 MBq, iv measured after 60 mins by gamma counter analysis
- Assay organism: Mus musculus
- Assay tissue: Bone element
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)C[18F])cc12
- Properties:
- ChEMBL ID: CHEMBL5569398
- Molecular weight: 435.39
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: 1.43
- Rotatable bonds: 7
- 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: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: COC(C[18F])COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
- Properties:
- ChEMBL ID: CHEMBL5570139
- Molecular weight: 449.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.55
- LogP: 2.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiamoebic activity against Acanthamoeba castellanii T4 genotype ATCC 50492 infected in human HaCaT cells assessed as reduction in amoeba-induced host cell cytopathogenicity at 100 ug/ml preincubated with amoeba for 2 hrs followed by incubation of suspension with host cell for 24 hrs by LDH release assay
- Assay organism: Acanthamoeba castellanii
- Target name: Acanthamoeba castellanii
- Target type: ORGANISM
- Target organism: Acanthamoeba castellanii

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(=O)n(-c3cccc(Br)c3)cnc12
- Properties:
- ChEMBL ID: CHEMBL4581960
- Molecule type: Unknown
- Molecular weight: 315.17
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc2c(=O)n(-c3cccc(F)c3)cnc12
- Properties:
- ChEMBL ID: CHEMBL4437026
- Molecule type: Unknown
- Molecular weight: 254.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2004771
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.16
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## 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 Ki; relation >; value 6309.57; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
- Properties:
- ChEMBL ID: CHEMBL2001547
- Molecule type: Small molecule
- Molecular weight: 424.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.23
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
- Assay cell type: CHO-K1
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(SCc2ccccc2)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL118900
- Molecule type: Small molecule
- Molecular weight: 503.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 5.57
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.38

## 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 IA; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CCCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL122009
- Molecule type: Small molecule
- Molecular weight: 395.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNF-alpha-induced AP-1 transcriptional activity in human HT-29 cells at 10 uM preincubated for 1 hr followed by TNF-alpha challenge measured after 3 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL426110
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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=C1/C(=C/c2ccc(O)cc2)Cc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4170979
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Golgi apparatus protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6563.26; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in Sf9 cells co-expressing Galphai2, Gbeta1gamma2 and RGS4
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL594731
- Molecule type: Small molecule
- Molecular weight: 312.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.31
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 446.68; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL594721
- Molecule type: Small molecule
- Molecular weight: 332.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.31
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.46