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 PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
- Assay organism: Homo sapiens
- Target name: Platelet-activating factor acetylhydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL4517565
- Molecule type: Unknown
- Molecular weight: 515.88
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.25
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3894067
- Molecule type: Small molecule
- Molecular weight: 484.83
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against rat C6 cells
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)/C=C/c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL394090
- Molecule type: Small molecule
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5170380
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged DAPK3 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Death-associated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCT116 cells
- 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: C#C[C@H](O)/C=C/CCCCCCCCC/C=C\C#CCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL469278
- Preferred name: TRIANGULYNE E
- Molecule type: Small molecule
- Molecular weight: 474.69
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.31
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## 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: C#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL513489
- Preferred name: TRIANGULYNE C
- Molecule type: Small molecule
- Molecular weight: 464.69
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BTKC481S Binding Affinity: BTKC481S binding affinity of each compound tested was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology. 5 nM Recombinant BTKWT kinase, varying concentrations of inhibitor, 2 nM LanthaScreen Eu anti-His Antibody and 30 nM Kinase Tracer 236 was incubated in 1× LanthaScreen Kinase Buffer A for 5 h. Recombinant BTKC481S kinase was purchased from SignalChem and all LanthaScreen components were purchased from Invitrogen. Measurements were performed in a reaction volume of 30 μL using half-area 96-well assay plates. The TR-FRET signal was read on a plate reader with an excitation wavelength of 340 nm and detection wavelengths of 615 and 665 nm. Binding affinity was determined for each compound by measuring TR-FRET signal at various concentrations of compound and plotting the relative fluorescence units against the inhibitor concentration to estimate the IC50 from log [Inhibitor] vs response using the Variable Slope model in Graphpad prism from Graphpad software (SanDiego, Calif.).
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL5872316
- Molecular weight: 454.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.72
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 886761

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)NCc1c(F)cc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5859093
- Molecular weight: 478.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.95
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12400; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cc(Cn3c4ccccc4c(=O)c4cc(OC)ccc43)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4168178
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.17
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
- Properties:
- ChEMBL ID: CHEMBL3621650
- Molecule type: Small molecule
- Molecular weight: 484.12
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.62
- LogP: 5.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29400; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3621320
- Molecule type: Small molecule
- Molecular weight: 589.26
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.72
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2028850
- Preferred name: ICATIBANT
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1304.55
- Heavy atoms: 92
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 17
- TPSA: 516.22
- LogP: -4.39
- Rotatable bonds: 30
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.11; units nM; pChEMBL 9.96

## Query Molecule B
- Canonical SMILES: NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2028979
- Molecule type: Small molecule
- Molecular weight: 1270.51
- Heavy atoms: 91
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 512.28
- LogP: -4.28
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus albino (mouse) assessed as protection against ip picrotoxin-induced seizures at 300 mg/kg, ip after 4 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL227285
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.86

## 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: COc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2236940
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 2.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ICR mouse xenografted with human HT-29 cells overexpressing NQO-1 assessed as reduction in body weight at 30 mg/kg, ip administered for 21 days and measured every 2 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCOC(=O)CCC(=O)OCc3cn(C)c4c3C(=O)C(OC)=CC4=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5207781
- Molecular weight: 820.03
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 167.66
- LogP: 6.84
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolysaccharide induced NO production
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL518421
- Preferred name: LARICIRESINOL
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51800; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL455365
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.84
- LogP: 2.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against the xeroderma pigmentosum G
- Target name: DNA excision repair protein ERCC-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2c(sc3ccccc32)c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL359533
- Molecule type: Small molecule
- Molecular weight: 234.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.09
- LogP: 1.14
- Rotatable bonds: 0
- 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: median pChEMBL = 10.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.06; units nM; pChEMBL 10.21

## Query Molecule B
- Canonical SMILES: O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL182974
- Molecule type: Small molecule
- Molecular weight: 274.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.23
- LogP: 1.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C(=C/c1ccc2[nH]ncc2c1)/CN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5440346
- Molecular weight: 331.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL114644
- Molecule type: Small molecule
- Molecular weight: 329.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL1672627
- Preferred name: LAS101057
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 335.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.66
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 512; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL375293
- Molecule type: Small molecule
- Molecular weight: 316.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.62
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.33