jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARdelta (unknown origin) at 10 uM
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4169333
- Molecule type: Small molecule
- Molecular weight: 440.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.81
- LogP: 5.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.43

## 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: Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4176105
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.58
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
- Properties:
- ChEMBL ID: CHEMBL1076903
- Preferred name: VARENICLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 1.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: SCN9A/SCN1B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4466858
- Molecule type: Unknown
- Molecular weight: 413.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## 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 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4435054
- Molecule type: Unknown
- Molecular weight: 484.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 4.81
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of p38-gamma
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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 % Control; relation =; value 72; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL4522773
- Preferred name: BAY-827
- Molecule type: Unknown
- Molecular weight: 385.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.29
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: CHO-K1
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCCC(/C=C/C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4645000
- Molecule type: Unknown
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.49
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## 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(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
- Properties:
- ChEMBL ID: CHEMBL1087004
- Molecule type: Small molecule
- Molecular weight: 438.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.1
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)c1ccccc1NCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL325745
- Molecule type: Small molecule
- Molecular weight: 258.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77.62; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCCNC(=O)c1ccccc1NCC1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL318544
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 65.52
- LogP: 1.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to DRD3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6790; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4642592
- Molecule type: Unknown
- Molecular weight: 517.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 7.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against SW1573 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW1573
- Target name: SW1573
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL228161
- Molecule type: Small molecule
- Molecular weight: 283.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.68
- LogP: -0.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8070; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL227963
- Molecule type: Small molecule
- Molecular weight: 317.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.68
- LogP: 0.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced intracellular Ca2+ flux by aequorin luminescence assay in presence of 4% human serum albumin
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccccc2)ccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL472789
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.22
- LogP: 5.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL514934
- Molecule type: Small molecule
- Molecular weight: 417.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein-tyrosine kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1
- Properties:
- ChEMBL ID: CHEMBL1836853
- Molecule type: Small molecule
- Molecular weight: 420.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.24
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- 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
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccc(/N=C/c3c(O)cccc3Br)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3335241
- Molecule type: Small molecule
- Molecular weight: 332.16
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.24
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5070745
- Molecule type: Unknown
- Molecular weight: 290.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.05
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C1NC(=O)/C(=C/c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1
- Properties:
- ChEMBL ID: CHEMBL4064860
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.84
- LogP: 3.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human MDA-MB-231 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)CC(C)(C)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1806628
- Molecule type: Small molecule
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 3.44
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccccc2)c(OC)c2c1C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1806570
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 4.89
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
- Assay organism: Rattus norvegicus
- Assay tissue: Lens of camera-type eye
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
- Properties:
- ChEMBL ID: CHEMBL433257
- Preferred name: HARRINGTONINE
- Molecule type: Small molecule
- Molecular weight: 531.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 123.99
- LogP: 2.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL862
- Preferred name: GUANFACINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.1
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.97
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4756563
- Molecule type: Unknown
- Molecular weight: 509.52
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.12
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 377.2; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4800682
- Molecule type: Unknown
- Molecular weight: 442.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.42
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HRV
- Assay organism: Human rhinovirus sp.
- Target name: Human rhinovirus sp.
- Target type: ORGANISM
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OO
- Properties:
- ChEMBL ID: CHEMBL5188324
- Molecular weight: 517.01
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.74
- LogP: 4.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12
- Properties:
- ChEMBL ID: CHEMBL3914714
- Molecule type: Small molecule
- Molecular weight: 450.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.7
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNCC(O)COc2cccc3c(=O)c4ccccc4oc23)cc1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL4128940
- Molecule type: Small molecule
- Molecular weight: 485.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.16
- LogP: 3.96
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 106.3; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL284782
- Molecule type: Small molecule
- Molecular weight: 363.84
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 3.06
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.1