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: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)Cc1ccc(Br)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL180685
- Molecule type: Small molecule
- Molecular weight: 505.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 6.14
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1ccncc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL182266
- Molecule type: Small molecule
- Molecular weight: 413.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.44
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human D423 cells grown as 3D culture assessed as disruption of morphological integrity at 10 uM after 5 days by confocal laser scanning microscopic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]23C(=O)O[C@](O)(C(=O)C4=C[C@@](C)(/C=C/c5ccc(Cl)cc5)CC[C@@]42O)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4213836
- Molecule type: Small molecule
- Molecular weight: 456.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)[C@@]3(OC(=O)c4ccc(C)o4)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1
- Properties:
- ChEMBL ID: CHEMBL4203787
- Molecule type: Small molecule
- Molecular weight: 454.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.04
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Flux Assay: Then the Ca2+ functional activity of bivalent ligand 1 was evaluated in the Gqi5 transfected CCR5-MOLT-4 cells as described in the literature.3 As expected, no CCR5 agonism was detected for the bivalent ligand 1 (data not shown). In the RANTES induced Ca2+ flux inhibition assay (Table 3), the bivalent ligand 1 was approximately 60-fold less potent than maraviroc. A more significant potency decrease (nearly 300 times) was observed for the monovalent ligand 3, compared to maraviroc. In order to figure out the possible reasons for such a dramatic drop of their potency, two analogues (4 and 5, FIG. 14) of mavaviroc carrying gradient steric hindrance characters at the same substitution position were evaluated under the same condition. Compound 4 showed a modest reduction of the potency (Table 2). However, the inhibition potency of the N-t-Boc protected analogue 5 dropped to micromolar (IC50=1.57+/-0.18 uM). It thus appeared that steric hindrance may play an essential role.
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COC(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3697626
- Molecule type: Small molecule
- Molecular weight: 642.84
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 6.7
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.2; units nM; pChEMBL 7.85; comment 304264

## Query Molecule B
- Canonical SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3639964
- Molecule type: Small molecule
- Molecular weight: 643.78
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 144.47
- LogP: 4.39
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(C3CN(C4COC4)C3)cn2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4069790
- Molecule type: Small molecule
- Molecular weight: 621.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.75
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.43; units nM; pChEMBL 9.37

## Query Molecule B
- Canonical SMILES: CC(=O)N1CC2(C1)CN(c1ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc1)C2
- Properties:
- ChEMBL ID: CHEMBL4071754
- Molecule type: Small molecule
- Molecular weight: 648.77
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.83
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C)cc(=O)[nH]3)c(F)c2)o1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4160072
- Molecule type: Small molecule
- Molecular weight: 472.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.09
- LogP: 3.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
- Properties:
- ChEMBL ID: CHEMBL4170562
- Molecule type: Small molecule
- Molecular weight: 540.62
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.32
- LogP: 3.22
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
- Properties:
- ChEMBL ID: CHEMBL5594872
- Molecular weight: 381.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.6
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## 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: Cc1cc(C)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
- Properties:
- ChEMBL ID: CHEMBL1212987
- Molecule type: Small molecule
- Molecular weight: 277.39
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 3.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antimicrobial activity against Clostridium tyrobutyricum assessed as inhibition of microbial growth upto 2 uM
- Assay organism: Clostridium tyrobutyricum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: CCc1cc(=O)[nH]c(-n2nc(C)cc2Nc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5574579
- Molecular weight: 363.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.6
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Apoptosis Measured in Cell-Based System Using Plate Reader - 2061-02_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435007]
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1881825
- Molecule type: Small molecule
- Molecular weight: 674.78
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.74
- LogP: 4.8
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## 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 AC50; relation =; value 145700; units nM; comment active
- type AC50; relation =; value 233900; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1876332
- Molecule type: Small molecule
- Molecular weight: 596.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 137.51
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MBEC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Escherichia coli assessed as biofilm eradication incubated for 24 hrs by crystal violet staining assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4874737
- Molecule type: Unknown
- Molecular weight: 1693.98
- Heavy atoms: 118
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 22
- TPSA: 716.91
- LogP: -6.84
- Rotatable bonds: 58
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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 MBEC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4878954
- Molecule type: Unknown
- Molecular weight: 1789.98
- Heavy atoms: 124
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 22
- TPSA: 719.99
- LogP: -6.12
- Rotatable bonds: 59
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HepG2 cells assessed as doxorubicin conjugates accumulation at 10 uM after 6 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCc2cn(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4204285
- Molecule type: Small molecule
- Molecular weight: 927.91
- Heavy atoms: 66
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 20
- TPSA: 348.11
- LogP: -2.27
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity at FXR in HEK293 cells at 100 uM by GAL4 transactivation activity
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL398012
- Molecule type: Small molecule
- Molecular weight: 652.96
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 11.08
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.16

## 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: CC(C)c1onc(-c2ccc(-c3ccccc3)cc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL233486
- Molecule type: Small molecule
- Molecular weight: 550.05
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 9.23
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus salivarius assessed as percent susceptible isolates by CLSI M100-S18 method
- Assay organism: Streptococcus salivarius
- Target name: Streptococcus salivarius
- Target type: ORGANISM
- Target organism: Streptococcus salivarius

## Reference Molecule A
- 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

## 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: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL31
- Preferred name: GATIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of apoptosis in gamma-irradiated human MOLT4 cells preincubated for 1 hr at 100 to 400 uM before gamma-irradiation measured after 18 hrs by erythrosine B dye-exclusion test
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(S(=O)(=O)N(C)C)c2ccc(C)nc12
- Properties:
- ChEMBL ID: CHEMBL3310515
- Molecule type: Small molecule
- Molecular weight: 294.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## 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: COc1c(I)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12
- Properties:
- ChEMBL ID: CHEMBL3310520
- Molecule type: Small molecule
- Molecular weight: 406.25
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in food intake in Wistar rat at 1 mg/kg, ip after 8 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNS(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL218794
- Molecule type: Small molecule
- Molecular weight: 348.6
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 5.04
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## 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: CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL218643
- Molecule type: Small molecule
- Molecular weight: 272.41
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1