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 human GST-tagged EPAC1 (149 to 881 residues) expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Rap guanine nucleotide exchange factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
- Properties:
- ChEMBL ID: CHEMBL4160863
- Molecule type: Small molecule
- Molecular weight: 351.01
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31300; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
- Properties:
- ChEMBL ID: CHEMBL4171480
- Molecule type: Small molecule
- Molecular weight: 351.01
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GST-tagged tankyrase 2 autophosphorylation
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C(=O)N1CCC(C(=O)c2ccc3cnn(C)c3c2)CC1)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4634919
- Molecule type: Unknown
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.74
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.19; units nM; pChEMBL 9.72

## Query Molecule B
- Canonical SMILES: CCN(C(=O)N1CCC(C(=O)c2ccc3c(C(=O)O)nn(C)c3c2)CC1)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4632401
- Molecule type: Unknown
- Molecular weight: 464.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.97
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human K562 cells incubated for 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- 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 = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: COc1ccc(CNS(=O)(=O)c2ccc(N3C(=O)N[C@@H](CC(C)C)C3=O)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4061292
- Molecule type: Small molecule
- Molecular weight: 461.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 2.65
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DES1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sphingolipid delta(4)-desaturase DES1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(O)cc1)c1ccc(C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5275806
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)cn1)[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5267102
- Molecular weight: 330.82
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 4.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R mutant (unknown origin) using ULight-poly GT as substrate preincubated for 120 mins followed by substrate addition measured after 2 hrs by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4173696
- Molecule type: Small molecule
- Molecular weight: 547.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 81.21
- LogP: 4.61
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
- Assay cell type: PBM
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL448849
- Molecule type: Small molecule
- Molecular weight: 245.18
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn([C@@H]3C=C(F)[C@H](CO)O3)c2n1
- Properties:
- ChEMBL ID: CHEMBL472672
- Molecule type: Small molecule
- Molecular weight: 267.22
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC2(CC1)OC(c1ccccc1)=CC2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL556133
- Molecule type: Small molecule
- Molecular weight: 279.77
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 298; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: Cl.O=C1C=C(c2ccccc2)OC12CCN(CCc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL545222
- Molecule type: Small molecule
- Molecular weight: 369.89
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NNS(=O)(=O)c2ccc(/N=C\c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4878420
- Molecule type: Unknown
- Molecular weight: 525.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 166.78
- LogP: 3.53
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## 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: Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL21
- Preferred name: SULFANILAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver microsomes treated with BSA bound d6-alpha-tocopheryl quinone assessed as CYP4F2-mediated compound formation at 4.4 mM preincubated for 10 mins followed by NADPH addition measured after 20 mins by LS-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 4F2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])C1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C(=O)O)=C(C([2H])([2H])[2H])C1=O
- Properties:
- ChEMBL ID: CHEMBL4290310
- Molecule type: Small molecule
- Molecular weight: 482.73
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.67
- LogP: 6.83
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.24

## 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: [2H]C([2H])([2H])C1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)=C(C([2H])([2H])[2H])C1=O
- Properties:
- ChEMBL ID: CHEMBL4279647
- Molecule type: Small molecule
- Molecular weight: 468.75
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 6.73
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of Escherichia coli BL21(DE3) expressing Pseudomonas aeruginosa AIM1
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1N
- Properties:
- ChEMBL ID: CHEMBL1172302
- Molecule type: Small molecule
- Molecular weight: 349.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.74
- LogP: 5.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.54

## 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 GI; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccc(C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4126112
- Molecule type: Small molecule
- Molecular weight: 557.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.89
- LogP: 8.23
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI amastigotes infected in mouse J774A.1 cells after 120 hrs by Giemsa staining-based microscopic analysis
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc2ccc(O)nc12
- Properties:
- ChEMBL ID: CHEMBL2042573
- Molecule type: Small molecule
- Molecular weight: 190.16
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.26
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JNK2 kinase by Off-chip mobility shift assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
- Properties:
- ChEMBL ID: CHEMBL3310138
- Molecule type: Small molecule
- Molecular weight: 256.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.83
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1476; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
- Properties:
- ChEMBL ID: CHEMBL3310142
- Molecule type: Small molecule
- Molecular weight: 426.81
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.91
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL17127
- Preferred name: SCH-58261
- Molecule type: Small molecule
- Molecular weight: 345.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.06
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CN(CCN1CCN(c2ccccc2)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL184678
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 104.85
- LogP: 1.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@@H]1CCC2C3C[C@@]4(N=C5C=CC=CN5/C4=N\c4ccccc4)C4C[C@@H](Cl)CC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL5273887
- Molecular weight: 600.33
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.96
- LogP: 10.59
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3090; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@@H]1CCC2C3C[C@@]4(N=C5C=CC=CN5/C4=N\c4ccccc4)C4CCCC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL5270970
- Molecular weight: 565.89
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.96
- LogP: 10.37
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Acetylcholine receptor subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=C1/CCCN=C1c1cccnc1)/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL457543
- Molecule type: Small molecule
- Molecular weight: 249.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.14
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## 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: C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
- Properties:
- ChEMBL ID: CHEMBL4483575
- Preferred name: REMIBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 507.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.44
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0