jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Helicoverpa zea
- Target type: ORGANISM
- Target organism: Helicoverpa zea

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCC/C=C/CO
- Properties:
- ChEMBL ID: CHEMBL458520
- Molecule type: Small molecule
- Molecular weight: 186.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.96
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## 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=C(O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL441343
- Preferred name: PARABEN
- Molecule type: Small molecule
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV3a wild type NS3/4A protease after 20 mins by FRET-based assay
- Assay organism: Hepatitis C virus subtype 3a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)B(O)O
- Properties:
- ChEMBL ID: CHEMBL568981
- Molecule type: Small molecule
- Molecular weight: 722.72
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 197.92
- LogP: 1.43
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL566738
- Molecule type: Small molecule
- Molecular weight: 600.52
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 157.74
- LogP: 2.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(C(C)C)cc3)nc3ccccc3c1=O)CC2
- Properties:
- ChEMBL ID: CHEMBL156947
- Molecule type: Small molecule
- Molecular weight: 483.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.59
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CCN(CCn3c(-c4ccc(N(C)C)cc4)nc4ccccc4c3=O)CC2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL356477
- Molecule type: Small molecule
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.37
- LogP: 3.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human Endothelin A receptor in chinese hamster ovary cells
- Assay cell type: CHO
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL8923
- Molecule type: Small molecule
- Molecular weight: 510.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.07; units nM; pChEMBL 10.16

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL428504
- Molecule type: Small molecule
- Molecular weight: 510.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]E2 from rat ERbeta1 after 90 mins
- Assay organism: Rattus norvegicus
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1950809
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.82; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL198159
- Molecule type: Small molecule
- Molecular weight: 239.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Evaluation of EPAC2 Inhibition: From the biological results discussed above, compounds 10, 14-15, 23-24, 26-27, and 31-32 were identified as potent EPAC1 inhibitors with IC50 values lower than 8 μM and more potent than reference compound 1. Therefore, these selected compounds together with hit 1 were further evaluated for their ability to inhibit EPAC2-mediated Rap1b-bGDP exchange activity. As shown in Table 3, the previous hit 1 is 2.5-fold more potent on EPAC2 inhibition than that on EPAC1, with an IC50 value of 4.4 μM. Interestingly, almost all of our selected, newly synthesized analogues exhibit significantly enhanced potency compared to that of 1, except compounds 23 and 24 (FIG. 3). Among these, compound 33 exhibits the best inhibitory activity for EPAC2, with an IC50 value of 1.9 μM (FIG. 3). Compounds such as 14, 26 and 32-33 with IC50 values lower than 4 μM for both EPAC1 and EPAC2 may serve as valuable pharmacological tools to probe the functions of EPAC in diseases or as potential drug candidates for further preclinical development.
- Assay organism: Homo sapiens
- Target name: Rap guanine nucleotide exchange factor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL5813736
- Molecular weight: 454.33
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.95
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48; comment 1092181

## Query Molecule B
- Canonical SMILES: N#CC(NNc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5860351
- Molecular weight: 394.74
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.95
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKBR3 cells by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3218000
- Molecule type: Small molecule
- Molecular weight: 485.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 5.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)s4)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3217994
- Molecule type: Small molecule
- Molecular weight: 504.58
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 122.03
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes at 25 uM after 24 hrs by propidium iodide staining based fluorescence microscopic analysis
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@]1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4215578
- Molecule type: Small molecule
- Molecular weight: 1444.83
- Heavy atoms: 102
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 17
- TPSA: 496.15
- LogP: -0.56
- Rotatable bonds: 36
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.03

## 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: CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)CC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4215042
- Molecule type: Unknown
- Molecular weight: 1543.96
- Heavy atoms: 109
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 525.25
- LogP: -0.42
- Rotatable bonds: 39
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
- Assay organism: Mus musculus
- Target name: Suppressor of tumorigenicity 14 protein homolog
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL3745775
- Molecule type: Protein
- Molecular weight: 652.82
- Heavy atoms: 45
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 277.37
- LogP: -1.01
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL3747468
- Molecule type: Protein
- Molecular weight: 524.65
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 222.25
- LogP: -0.63
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL507233
- Preferred name: ESCIN IA
- Molecule type: Small molecule
- Molecular weight: 1131.27
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 23
- TPSA: 388.04
- LogP: -1.32
- Rotatable bonds: 14
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL505939
- Preferred name: ESCIN IB
- Molecule type: Small molecule
- Molecular weight: 1131.27
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 23
- TPSA: 388.04
- LogP: -1.32
- Rotatable bonds: 14
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in iv dosed chicken assessed as neuromuscular disturbance by measuring loss of balance
- Assay organism: Gallus gallus
- Target name: Gallus gallus
- Target type: ORGANISM
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3989543
- Preferred name: VINDESINE SULFATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 852.02
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 239.42
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## 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: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL501867
- Preferred name: VINCRISTINE SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 923.05
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 245.77
- LogP: 2.86
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vaccinia virus Lederle assessed as inhibition of virus-induced cytopathicity at 100 uM by cell-based assay
- Assay organism: Vaccinia virus
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c1nc(-c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291159
- Molecule type: Small molecule
- Molecular weight: 345.32
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: -1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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=c1[nH]cnc2c1nc(-c1cccnc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291160
- Molecule type: Small molecule
- Molecular weight: 345.32
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: -1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL34730
- Molecule type: Small molecule
- Molecular weight: 266.73
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- 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 Inhibition; relation =; value -27.6; units %; comment Inactive

## Query Molecule B
- Canonical SMILES: CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
- Properties:
- ChEMBL ID: CHEMBL1218
- Preferred name: RAMELTEON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human BJ cells assessed as change in phenotypic response
- Assay organism: Homo sapiens
- Assay cell type: BJ
- Target name: BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3782004
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## 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: CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3781316
- Molecule type: Small molecule
- Molecular weight: 269.13
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1