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: Antiviral activity against Rift Valley fever virus infected in African green monkey Vero 76 cells after 3 days by neutral red dye-based plaque reduction assay
- Assay organism: Rift Valley fever virus
- Assay cell type: Vero
- Target name: Rift Valley fever virus
- Target type: ORGANISM
- Target organism: Rift Valley fever virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604367
- Molecule type: Small molecule
- Molecular weight: 268.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## 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: Nc1nc(F)cc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3604364
- Molecule type: Small molecule
- Molecular weight: 294.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.42
- LogP: -0.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional enhancer factor TEF-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(F)C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5422554
- Molecular weight: 461.42
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.14
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)c1c3n2CCNC3CCC1
- Properties:
- ChEMBL ID: CHEMBL32350
- Preferred name: PIRLINDOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 226.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 16.96
- LogP: 2.93
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PARP in human MCF7 cells assessed as down regulation of PAR at 1 to 100 uM in presence of adriamycin by western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccn2)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C/C1=C\c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4648686
- Molecule type: Unknown
- Molecular weight: 557.59
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.91
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2cccnc2)CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C/C1=C\c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4638519
- Molecule type: Unknown
- Molecular weight: 557.59
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.91
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AAG using HXO2/Loop01 oligonucleotide as substrate incubated for 2 hrs by colorimetric based microplate assay
- Assay organism: Homo sapiens
- Target name: DNA-3-methyladenine glycosylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28626
- Preferred name: MORIN
- Molecule type: Small molecule
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: OC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4751946
- Molecule type: Unknown
- Molecular weight: 197.24
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 72.38
- LogP: -0.81
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 3.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using STK3 as substrate after 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CO)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
- Properties:
- ChEMBL ID: CHEMBL3962015
- Molecule type: Small molecule
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.14
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC[C@H](C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
- Properties:
- ChEMBL ID: CHEMBL3943495
- Molecule type: Small molecule
- Molecular weight: 333.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ATPase activity of KIF4 by luminescent kinase assay
- Target name: Chromosome-associated kinesin KIF4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL472475
- Molecule type: Small molecule
- Molecular weight: 333.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.87

## 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: NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL389589
- Molecule type: Small molecule
- Molecular weight: 334.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NTPDase3 expressed in green monkey Cos-7 cells using ATP as substrate preincubated for 3 mins followed by substrate addition by malachite green reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Ectonucleoside triphosphate diphosphohydrolase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/N=C1\C=CC=C(C(=O)/N=C2\C=CC=C(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)C2)C1)/N=C1\C=CC=C(C(=O)/N=C2\C=CCC(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)=C2)C1
- Properties:
- ChEMBL ID: CHEMBL4787368
- Molecule type: Unknown
- Molecular weight: 1269.25
- Heavy atoms: 84
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 485.73
- LogP: 3.75
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL265502
- Preferred name: SURAMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 1297.3
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 483.75
- LogP: 6.74
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antineoplastic activity against mouse P388 cells allografted in CDF1 mouse assessed as survival at 2 mg/kg qd for 9 days
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## 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: O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL49442
- Preferred name: AMETANTRONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 122.72
- LogP: 0.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Cortex
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
- Properties:
- ChEMBL ID: CHEMBL5170093
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85
- type Ki; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
- Properties:
- ChEMBL ID: CHEMBL5170394
- Molecular weight: 297.15
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.83
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)c1ccc(NC(=O)CCCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4776078
- Molecule type: Unknown
- Molecular weight: 460.06
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.56
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 323; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCC(=O)NCc2ccc(C(C)(C)C)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4796573
- Molecule type: Unknown
- Molecular weight: 474.09
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
- Properties:
- ChEMBL ID: CHEMBL4451682
- Molecule type: Unknown
- Molecular weight: 611.77
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 196.22
- LogP: 2.69
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)s1)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
- Properties:
- ChEMBL ID: CHEMBL4545073
- Molecule type: Unknown
- Molecular weight: 593.77
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.58
- LogP: 1.47
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4282357
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.42
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.82; units nM; pChEMBL 9.09

## Query Molecule B
- Canonical SMILES: C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3
- Properties:
- ChEMBL ID: CHEMBL4293626
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 3.26
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human OE33 cells assessed as cytoplasmic retention at 1.25 uM measured after 48 hrs by RFP-tagged histone H2B staining based confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: OE33
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4543077
- Molecule type: Unknown
- Molecular weight: 621.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.84
- LogP: 5.25
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## 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: CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)NO)cc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4457698
- Molecule type: Unknown
- Molecular weight: 546.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: 3.53
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuritogenic activity in rat PC12 cells assessed as induction of neuronal differentiation at 1 uM after 2 days by Giemsa staining-based phase contrast microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN[C@H](CO)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3114823
- Molecule type: Small molecule
- Molecular weight: 415.66
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 6.7
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## 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=C\C/C=C\C/C=C\CCCCCCCCN[C@H](CO)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3114824
- Molecule type: Small molecule
- Molecular weight: 413.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 6.47
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Streptococcus gordonii DL1 assessed as reduction in bacterial growth at 100 uM after 24 hrs
- Assay organism: Streptococcus gordonii
- Target name: Streptococcus gordonii
- Target type: ORGANISM
- Target organism: Streptococcus gordonii

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4743727
- Molecule type: Unknown
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.08
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: NC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
- Properties:
- ChEMBL ID: CHEMBL4467914
- Molecule type: Unknown
- Molecular weight: 341.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.33
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0