jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2CC(=O)c3ccc(O[C@@H]4O[C@H](COC(=O)CC(C)CCCC(CO)CCCC(C)C)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL540668
- Molecule type: Small molecule
- Molecular weight: 702.84
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 170.44
- LogP: 4.77
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## 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: CCC(C)C(CCC(C)CCCC(C)CCCC(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(OC)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL552692
- Molecule type: Small molecule
- Molecular weight: 742.95
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 168.28
- LogP: 7.55
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2334774
- Molecule type: Small molecule
- Molecular weight: 650.78
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 183.64
- LogP: 2.84
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.01; units nM; pChEMBL 10.86

## Query Molecule B
- Canonical SMILES: C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL2334773
- Molecule type: Small molecule
- Molecular weight: 641.73
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 190.99
- LogP: 3.17
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 10.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human biotinylated-VEGFA165 binding to recombinant human VEGFR2 measured after 2 hrs by chemiluminescent based ELISA
- Assay organism: Homo sapiens
- Target name: VEGFR2-VEGA
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5398256
- Molecular weight: 827.07
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 12
- TPSA: 375.87
- LogP: -3.18
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## 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: N=C(N)NCCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5421065
- Molecular weight: 827.07
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 12
- TPSA: 375.87
- LogP: -3.18
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HL-60 (human, promyelocytic leukemia) cell line
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCSCC(COP(=O)(O)OCC1OC(n2ccc(N)nc2=O)[C@@H](O)C1O)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL135035
- Molecule type: Small molecule
- Molecular weight: 721.94
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 175.59
- LogP: 6.76
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67300; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL803
- Preferred name: CYTARABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.22
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ES2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ES2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1782277
- Molecule type: Small molecule
- Molecular weight: 627.01
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 10.6
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19370; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]4CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL1782281
- Molecule type: Small molecule
- Molecular weight: 517.8
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.78
- LogP: 6.25
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity in VEGF-stimulated HUVEC cells after 72 hrs by CellTiter assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2059241
- Molecule type: Unknown
- Molecular weight: 2363.84
- Heavy atoms: 137
- Hydrogen bond acceptors: 60
- TPSA: 937.43
- LogP: -46.88
- Rotatable bonds: 43
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2059506
- Molecule type: Small molecule
- Molecular weight: 1427.28
- Heavy atoms: 85
- Hydrogen bond acceptors: 32
- TPSA: 501.93
- LogP: -21.46
- Rotatable bonds: 25
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo inhibition of C-terminal glmS fused HDAC1 in Plasmodium falcipuram 3D7 assessed as inhibition of parasite growth incubated for 4 hrs followed by compound washout and replacement with fresh medium with compounds measured after 68 hrs by SYBR Green I staining based fluorescence analysis
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cn1cc(CN2CC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2ccc(C#N)cc21
- Properties:
- ChEMBL ID: CHEMBL5093798
- Molecule type: Unknown
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.31
- LogP: 2.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.81; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2105763
- Preferred name: QUISINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.31
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PYGB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Glycogen phosphorylase, brain form
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 39.46; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus sanguinis assessed as percent susceptible isolates by CLSI M100-S18 method
- Assay organism: Streptococcus sanguinis
- Target name: Streptococcus sanguinis
- Target type: ORGANISM
- Target organism: Streptococcus sanguinis

## Reference Molecule A
- Canonical SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## 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@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL529
- Preferred name: AZITHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 749
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 180.08
- LogP: 1.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.24

## 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: Binding affinity at bovine Benzodiazepine receptor by [3H]flunitrazepam displacement.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccc(Cl)cc2c2nc(-c3ccoc3)nn12
- Properties:
- ChEMBL ID: CHEMBL303901
- Molecule type: Small molecule
- Molecular weight: 287.66
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.54
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: O=c1oc2ccccc2c2nc(-c3cccs3)nn12
- Properties:
- ChEMBL ID: CHEMBL406523
- Molecule type: Small molecule
- Molecular weight: 269.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.4
- LogP: 2.56
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Diuretic activity in hamster
- Assay organism: Cricetinae
- Assay tissue: Urine
- Target name: Hamster
- Target type: ORGANISM
- Target organism: Cricetinae

## Reference Molecule A
- Canonical SMILES: CCOCC1COc2c(cc3[nH]cc(C(=O)O)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL3275813
- Molecule type: Small molecule
- Molecular weight: 339.73
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.85
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOCC1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Cl)O1
- Properties:
- ChEMBL ID: CHEMBL2104710
- Preferred name: QUINCARBATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 367.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.85
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
- Assay cell type: CHO-K1
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H]2CCCC[C@@]2(c2cccc3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL1813318
- Molecule type: Small molecule
- Molecular weight: 265.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2454.71; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1813316
- Molecule type: Small molecule
- Molecular weight: 298.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 5637 cells after 96 hrs by crystal violet staining
- Assay organism: Homo sapiens
- Assay cell type: 5637
- Target name: 5637
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(N2CCCC2)nc2sc(-c3ccccc3)c(-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL549844
- Molecule type: Small molecule
- Molecular weight: 371.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8180; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cc1cc2c(N)cc(N(C)C)nc2nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL551198
- Molecule type: Small molecule
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.04
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: pA2 value was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats
- Target name: Vasopressin V1 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2370378
- Molecule type: Unknown
- Molecular weight: 1268.58
- Heavy atoms: 91
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 474.24
- LogP: -1.28
- Rotatable bonds: 37
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 22.91; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2370382
- Molecule type: Unknown
- Molecular weight: 1142.42
- Heavy atoms: 82
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 419.12
- LogP: -0.64
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.28