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: Antimicrobial activity against Mycobacterium tuberculosis ATCC 35811 after 2 to 3 weeks
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccnc1OCc1ncc(-c2ccc(OCCCF)cc2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL3287238
- Molecule type: Small molecule
- Molecular weight: 416.84
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.22
- LogP: 3.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## 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)OCCOc1ccc(-c2cnc(COc3ncccc3C(N)=O)nc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3287239
- Molecule type: Small molecule
- Molecular weight: 442.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.45
- LogP: 3.67
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N/C(=N\CCC[C@H](N)CNCCc1ccccc1N)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL442999
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 157.62
- LogP: -0.4
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1360; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: NCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL297207
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 157.62
- LogP: -0.24
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calcium-activated chloride channel in human primary bronchial epithelial cells assessed as inhibition of ATP-induced short-circuit current at 10 uM preincubated for 10 mins followed by ATP addition by voltage clamp method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4079174
- Molecule type: Small molecule
- Molecular weight: 331.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)c1nc(Nc2ccc3ncsc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4087035
- Molecule type: Small molecule
- Molecular weight: 466.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.06
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)C4CCOc5ccccc5O4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL155264
- Molecule type: Small molecule
- Molecular weight: 465.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.27
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)C4COc5cc(Cl)c(Cl)cc5O4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL154119
- Molecule type: Small molecule
- Molecular weight: 520.37
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.27
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against cowpox virus
- Assay organism: Cowpox virus
- Target name: Cowpox virus
- Target type: ORGANISM
- Target organism: Cowpox virus

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL214955
- Molecule type: Small molecule
- Molecular weight: 416.39
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 180.66
- LogP: -1.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## 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: CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL384593
- Molecule type: Small molecule
- Molecular weight: 430.42
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 180.66
- LogP: -0.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guinea pig pancreatic membranes
- Assay organism: Cavia porcellus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL262197
- Molecule type: Small molecule
- Molecular weight: 678.74
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 241.09
- LogP: 0.86
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.75; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL428666
- Molecule type: Protein
- Molecular weight: 1114.22
- Heavy atoms: 78
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 375.54
- LogP: -1.19
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells 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: Cc1ccc(/C=N/c2ccccc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2397691
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88400; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: Clc1ccc(/C=N/c2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2397690
- Molecule type: Small molecule
- Molecular weight: 250.13
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 4.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Leishmania infantum
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL318275
- Molecule type: Small molecule
- Molecular weight: 195.2
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.05
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: Nc1ccc2nc(Cl)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1213180
- Molecule type: Small molecule
- Molecular weight: 184.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.91
- LogP: 2.53
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: uptake in Xenopus laevis oocytes
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Organic anion transporter 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL224867
- Preferred name: TAUROCHOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 515.71
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.16
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL494753
- Preferred name: ESTRONE SULFURIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 350.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal his-tagged human PARP2 expressed in Escherichia coli Rosette2 (DE3)
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5184823
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.11
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4126054
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 95.41
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse infected with Leishmania donovani MHOM/IN/80/Dd8 promastigotes assessed as effect on health at 25 mg/kg, po administered once daily for 5 days measured up to 7 days post dose
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: c1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL14474
- Preferred name: QUINOLINE
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.89
- LogP: 2.23
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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: 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

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4741786
- Molecule type: Unknown
- Molecular weight: 414.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 5.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49300; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: Fc1cc(C(Cn2ccnc2)OCc2nc3ccccc3s2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4759974
- Molecule type: Unknown
- Molecular weight: 387.87
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype D QD435.1M.ENV.B5
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL4096918
- Molecule type: Small molecule
- Molecular weight: 444.99
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.04
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity at beta-1 adrenergic receptors in the presence of [125I]iodocyanopindolol.
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL289689
- Molecule type: Small molecule
- Molecular weight: 590.65
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.35
- LogP: 5.27
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL288418
- Molecule type: Small molecule
- Molecular weight: 478.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.35
- LogP: 3.71
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Affinity was tested on low Affinity Site of Dopamine receptor D3
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL163087
- Molecule type: Small molecule
- Molecular weight: 277.53
- Heavy atoms: 19
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of cell growth (Cytostatic activity) of human cervix carcinoma HeLa S3 cells (ATCC CCL 2.2)
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1OC(n2cnc3c(-c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL612141
- Molecule type: Small molecule
- Molecular weight: 362.77
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.52
- LogP: 0.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL603784
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.75
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.37