jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human HeLa cells at 2 ug/ml measured after 48 hrs by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)C[C@]3(C)O[C@H](C)[C@](C)(O2)[C@H]3C(=O)c2ccc(Cl)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5178668
- Molecular weight: 525.04
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 6.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.31

## 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: COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)C[C@]3(C)O[C@H](C)[C@](C)(O2)[C@H]3C(=O)c2cccs2)c1C
- Properties:
- ChEMBL ID: CHEMBL5171915
- Molecular weight: 496.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.97
- LogP: 5.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against CoCl2-induced cytotoxicity in human SH-SY5Y cells at 0 uM pre-incubated for 2 hrs before CoCl2 addition for 14 hrs by MTT assay relative to untreated control
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4206271
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## 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: COc1cc(C[C@H](C)[C@H](CO)Cc2ccc3c(c2)OCO3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4216221
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]SR141716 from human recombinant CB2 receptor expressed in HEK293 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL483749
- Molecule type: Small molecule
- Molecular weight: 419.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.7
- LogP: 5.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- 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: CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL485181
- Molecule type: Small molecule
- Molecular weight: 426.99
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.46
- LogP: 6.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011206
- Molecule type: Small molecule
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.23
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011200
- Molecule type: Small molecule
- Molecular weight: 462.98
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.23
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Jurkat cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N)n1
- Properties:
- ChEMBL ID: CHEMBL4583780
- Molecule type: Unknown
- Molecular weight: 259.29
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.69
- LogP: -1.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](c2nc(C(N)=O)cs2)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL375197
- Molecule type: Small molecule
- Molecular weight: 301.32
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.77
- LogP: -1.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 50 % FBS
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Hepatic sodium/bile acid cotransporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC(=O)NC(C(=O)NCCS(=O)(=O)O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)n2cc(nn2)CO[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4865557
- Molecule type: Unknown
- Molecular weight: 1023.44
- Heavy atoms: 72
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 222.07
- LogP: 7.42
- Rotatable bonds: 4
- Ring count: 15
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81.5; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC(=O)NC(C(=O)O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)n2cc(nn2)CO[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4855155
- Molecule type: Unknown
- Molecular weight: 916.3
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.9
- LogP: 8.5
- Rotatable bonds: 1
- Ring count: 15
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccn(CCNC(C)=O)c2n1
- Properties:
- ChEMBL ID: CHEMBL1760945
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 1.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: COc1ccc2c(CN3CCC(C(=O)c4ccc(F)cc4)CC3)cn(CCNC(C)=O)c2n1
- Properties:
- ChEMBL ID: CHEMBL1760953
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.46
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Thiol reactivity of the compound assessed as compound-TNB2 complex formation using DTNB at 200 uM measured after 1 hr by high-throughput thiol reactivity assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4877220
- Molecule type: Unknown
- Molecular weight: 204.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4851001
- Molecule type: Unknown
- Molecular weight: 213.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.03
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCT116 cell proliferation in the presence of human serum albumin and alpha-1-acidglycoprotein
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1
- Properties:
- ChEMBL ID: CHEMBL325023
- Molecule type: Small molecule
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 106.25
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CCN1CCCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL114053
- Molecule type: Small molecule
- Molecular weight: 549.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.9
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as nitric oxide radical scavenging activity at 5 ug/ml after 150 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Nc2ccc(F)cc2)sc(C(=O)c2ccc(C)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL397741
- Molecule type: Small molecule
- Molecular weight: 383.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.4
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## 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: Cc1ccc(Nc2sc(C(=O)c3ccc(C)cc3)c(C)c2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL244468
- Molecule type: Small molecule
- Molecular weight: 365.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL603977
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL420705
- Preferred name: (S)-PIA
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis
- Assay organism: Botrytis cinerea
- Target name: Botrytis cinerea
- Target type: ORGANISM
- Target organism: Botrytis cinerea

## Reference Molecule A
- Canonical SMILES: O=c1cc(CCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2272377
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL416
- Preferred name: METHOXSALEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated nitric oxide production up to 30 ug/ml after 24 hrs by Colorimetry based Griess assay
- 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: COc1nc(N)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL3576874
- Molecule type: Small molecule
- Molecular weight: 165.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: -0.06
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.62

## 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: Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL103283
- Molecule type: Small molecule
- Molecular weight: 258.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL113238
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: COc1cccc2c1N1CCN(C)C[C@@H]1c1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL111184
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human multi drug-resistant CEM/VBL100 cells in presence of vinblastine
- Assay organism: Homo sapiens
- Assay cell type: CEM/VBL100
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]2CSSC[C@@H](NC(=O)c3csc1n3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](Cc1ccccc1)c1nc(cs1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL526354
- Preferred name: ULITHIACYCLAMIDE E
- Molecule type: Small molecule
- Molecular weight: 833.05
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 240.84
- LogP: 1.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.16

## 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 IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@@H]2COC1=N2
- Properties:
- ChEMBL ID: CHEMBL448385
- Preferred name: PATELLAMIDE A
- Molecule type: Small molecule
- Molecular weight: 742.97
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 185.36
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.05