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 recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate measured after 90 mins by analytical HPLC analysis
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5080664
- Molecule type: Unknown
- Molecular weight: 577.77
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 182.88
- LogP: 2.31
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@H](C)OC/C=C\C[C@@H]([C@H](O)CNc2ccc(C)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5086065
- Molecule type: Unknown
- Molecular weight: 561.68
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 192.11
- LogP: 0.58
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the inhibitory concentration required to cause growth inhibition of MCF-7ADR breast cell line using the MTT Cytotoxicity Assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/N=N\N(C)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL86892
- Molecule type: Small molecule
- Molecular weight: 130.15
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.06
- LogP: 0.25
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: C/N=N\N(C)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL316041
- Molecule type: Small molecule
- Molecular weight: 115.14
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.03
- LogP: 0.46
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: P2X purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL131890
- Preferred name: ATPGAMMAS
- Molecule type: Small molecule
- Molecular weight: 523.25
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 262.06
- LogP: -1.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL335206
- Molecule type: Small molecule
- Molecular weight: 443.27
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 212.37
- LogP: -0.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4632436
- Molecule type: Unknown
- Molecular weight: 407.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 100.78
- LogP: 1.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 94.4; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4643115
- Molecule type: Unknown
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 100.78
- LogP: 0.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Kallikrein-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4448315
- Molecule type: Unknown
- Molecular weight: 427.67
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc(C2Cc3ccc(F)cc3B(O)O2)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4464120
- Molecule type: Unknown
- Molecular weight: 427.67
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MRC5 cells assessed as reduction in cell viability at >=12.5 uM measured after 48 hrs by resazurin dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2[nH]cc(-c3cccc(-c4c[nH]c5ccc(Cl)cc45)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4787287
- Molecule type: Unknown
- Molecular weight: 378.26
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.47
- LogP: 6.69
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Clc1ccc2[nH]cc(-c3cnc(-c4c[nH]c5ccc(Cl)cc45)nc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4748279
- Molecule type: Unknown
- Molecular weight: 379.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 6.08
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC
- Properties:
- ChEMBL ID: CHEMBL3747334
- Molecule type: Small molecule
- Molecular weight: 516.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.4
- LogP: 7.76
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25200; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC
- Properties:
- ChEMBL ID: CHEMBL3747054
- Molecule type: Small molecule
- Molecular weight: 488.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.4
- LogP: 6.98
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 clade G isolate 3187 infected in human H9 cells assessed as inhibition of viral replication
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[S-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1830069
- Molecule type: Small molecule
- Molecular weight: 347.25
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 118.98
- LogP: -6.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL483
- Preferred name: TENOFOVIR ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 287.22
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.38
- LogP: -0.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of decatenation activity of DNA topoisomerase 4 in hospital methicillin-resistant Staphylococcus epidermidis 16/04 using kDNA as substrate at 1 to 4 ug/ml after 1 hr using ethidium bromide staining by agarose gel electrophoresis
- Assay organism: Staphylococcus epidermidis
- Target name: DNA topoisomerase 4
- Target type: PROTEIN FAMILY
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(NC(=S)Nc2cccc(Br)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3617121
- Molecule type: Small molecule
- Molecular weight: 375.21
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 5.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## 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=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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: Inhibitory activity against plasma kallikrein
- Assay tissue: Plasma
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(Cc1ccc(C(=N)N)cc1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL135198
- Molecule type: Small molecule
- Molecular weight: 457.51
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 175.23
- LogP: 0.41
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(=N)N)cc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL341933
- Molecule type: Small molecule
- Molecular weight: 446.49
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 212.31
- LogP: -0.65
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 700603 incubated with 0.2 to 0.02 ug/ml trypsin for 6 hrs followed by bacterial addition and measured after 18 hrs by CLSI based broth dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4871749
- Molecule type: Unknown
- Molecular weight: 1588.98
- Heavy atoms: 116
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 16
- TPSA: 540.06
- LogP: 3.43
- Rotatable bonds: 49
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## 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@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2396875
- Preferred name: ANOPLIN
- Molecule type: Protein
- Molecular weight: 1153.53
- Heavy atoms: 81
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 465.18
- LogP: -2.07
- Rotatable bonds: 42
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS27A/UBA52/UBB/UBC incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 104.16; units nM; pChEMBL 6.98

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(N2CC3CC(C2)N3)cc1
- Properties:
- ChEMBL ID: CHEMBL470366
- Molecule type: Small molecule
- Molecular weight: 219.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.41
- LogP: 1.15
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: Clc1ccc(N2CC3CC(C2)N3)nn1
- Properties:
- ChEMBL ID: CHEMBL470367
- Molecule type: Small molecule
- Molecular weight: 210.67
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 0.68
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 9.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound administered subcutaneously was evaluated for inhibition constant measured as the displacement of [3H]DAGO from rat brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@]12CCC[C@H]1N(C)CC=C2c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL172961
- Molecule type: Small molecule
- Molecular weight: 257.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 84; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CN1CC=C(c2cccc(O)c2)[C@@]2(C)CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL174604
- Molecule type: Small molecule
- Molecular weight: 243.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human CCRFCEM cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL236070
- Molecule type: Small molecule
- Molecular weight: 334.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.52
- LogP: 0.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.64