jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCoV-OC43 infected in human HEL 299 cells assessed as inhibition of virus-induced cytopathogenic effect incubated for 3 to 7 days by MTS assay
- Assay organism: Human coronavirus OC43
- Assay cell type: HEL 299
- Target name: Human coronavirus OC43
- Target type: ORGANISM
- Target organism: Human coronavirus OC43

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCN5)cc4s3)c(=O)oc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL5289851
- Molecular weight: 454.98
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.73
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 69700; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Colombiana infected Swiss mouse assessed as reduction in circulating trypomastigotes antibody level at 120 mg/kg/day, po after 44 days postinfection
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2ccc(/C=C\c3ccc4c(c3)OCO4)cc21
- Properties:
- ChEMBL ID: CHEMBL457805
- Molecule type: Small molecule
- Molecular weight: 282.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.43
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## 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: [O-][n+]1onc2ccc(/C=C/c3ccc4c(c3)OCO4)cc21
- Properties:
- ChEMBL ID: CHEMBL457581
- Molecule type: Small molecule
- Molecular weight: 282.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.43
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC3 using fluorogenic HDAC substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)CS(=O)(=O)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4531108
- Molecule type: Unknown
- Molecular weight: 388.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.4
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CN2c3ccccc3CCC[C@@H]3CCCC[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL4557665
- Molecule type: Unknown
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human adenovirus 5
- Target type: ORGANISM
- Target organism: Human adenovirus 5

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCSSCCCCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O.N
- Properties:
- ChEMBL ID: CHEMBL5632475
- Molecular weight: 584.79
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 171.9
- LogP: 5.61
- Rotatable bonds: 24
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2309; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(NCc1cc(F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4451118
- Molecule type: Unknown
- Molecular weight: 347.7
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL516625
- Molecule type: Small molecule
- Molecular weight: 479.96
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.57
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: Nc1scc(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL459943
- Molecule type: Small molecule
- Molecular weight: 429.95
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.57
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502) expressed in Escherichia coli BL21 (DE3) using N-terminal fluorescein coupled KISGRLSPIMTEQ as substrate after 30 mins by HPLC analysis in presence of 50 uM ATP
- Assay organism: Rattus norvegicus
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3102938
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: Oc1ccccc1-c1cnc2[nH]cc(-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3102939
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 4.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT1D receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1750; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4212721
- Molecule type: Small molecule
- Molecular weight: 515.52
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.13
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(Cl)c(Cn3cc(CN4c5ccc(C)cc5C(C)=CC4(C)C)nn3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3410949
- Molecule type: Small molecule
- Molecular weight: 474.01
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.07
- LogP: 6.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14300; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)N(Cc2cn(Cc3cc4ccccc4nc3Cl)nn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3410946
- Molecule type: Small molecule
- Molecular weight: 429.96
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic antibacterial activity against Mycobacterium bovis BCG ATCC 35734 in presence of spectinomycin by checkerboard assay
- Assay organism: Mycobacterium tuberculosis variant bovis
- Target name: Mycobacterium tuberculosis variant bovis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis variant bovis

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4556173
- Molecule type: Unknown
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## 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=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL363548
- Preferred name: CHLOROHALOPERIDOL
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human HeLa cells using Fluor-de-Lys as substrate up to 10 uM after 15 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OCc4cn(CCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL2386905
- Molecule type: Small molecule
- Molecular weight: 574.59
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 170.69
- LogP: 2.1
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.13

## 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: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL837
- Preferred name: 7-ETHYL-10-HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat H9c2 cells at 20 uM after 72 hrs by Hoechst 33342 staining based fluorescence microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](OS(=O)(=O)CCN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4634087
- Molecule type: Unknown
- Molecular weight: 467.67
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.57

## 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: CN1CCN(CCS(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL4638113
- Molecule type: Unknown
- Molecular weight: 480.72
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.92
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dihydroorotate dehydrogenase (DHODase) of Helicobacter pylori
- Assay organism: Helicobacter pylori
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL143345
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.56
- LogP: 3.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 138; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(C(=O)NCC3CCCO3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL442030
- Molecule type: Small molecule
- Molecular weight: 517.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.79
- LogP: 3.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonist activity against [Ca2+] uptake in neonatal rat cultured spinal sensory neurons
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(/C(S)=N/CCc1ccc(Cl)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL58350
- Molecule type: Small molecule
- Molecular weight: 404.96
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.06
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6990; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCCCCCCC/N=C(\S)N1CCc2c(ccc(O)c2O)C1
- Properties:
- ChEMBL ID: CHEMBL298850
- Molecule type: Small molecule
- Molecular weight: 336.5
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 56.06
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2c(cc1OCC)CN(C1CCCCC1O)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL4218725
- Molecule type: Small molecule
- Molecular weight: 355.91
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.88

## 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: COc1ccccc1/C=C1/C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL444673
- Molecule type: Small molecule
- Molecular weight: 251.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3629661
- Molecule type: Small molecule
- Molecular weight: 661.09
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 172.86
- LogP: 4.31
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4cccc(C)c4)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3629659
- Molecule type: Small molecule
- Molecular weight: 581.69
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.65
- LogP: 4.55
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.89