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: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as induction of cAMP production after 30 mins by immunoassay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C=C/c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL1688379
- Molecule type: Small molecule
- Molecular weight: 335.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.08
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20.6; units nM; pChEMBL 7.69

## Query Molecule B
- Canonical SMILES: CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL1945563
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: 0.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BIOLOGICAL ASSAY: Prokineticin receptor 1 (PKR1) antagonists may be functionally assessed by measurement of change in intracellular calcium levels induced by Gq mediated increase in inositol triphosphate (IP3) levels. The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro.Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1× Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1× Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.To test for antagonist activity, test compounds at a final concentration range between 0.32 nM-10 μM (diluted in assay buffer) are added to the assay wells and allowed to incubate for 10 minutes prior to stimulation with PK1. After incubation with test compounds the assay plate is placed in a FLIPR Tetra (Molecular Devices) and PK1 (diluted in assay buffer) is added at the determined EC80 concentration (final). Ligand-dependent changes in intracellular calcium levels are determined by measuring changes in fluorescence of the dye at 525 nM following excitation at 485 nM. Readings from wells that do not contain antagonist enable percentage inhibition curves to be plotted using 4-parameter fit algorithm and IC50 values are calculated for each test compound.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C(=C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3941024
- Molecule type: Small molecule
- Molecular weight: 423.92
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.36
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51; comment 790184

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3919323
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.06
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for inhibitory activity against rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
- Assay organism: Oryctolagus cuniculus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL284345
- Molecule type: Small molecule
- Molecular weight: 476.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130.16
- LogP: 3.83
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL286327
- Molecule type: Small molecule
- Molecular weight: 516.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 130.16
- LogP: 3.79
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against HCT116 ( human colon) cell line.
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O
- Properties:
- ChEMBL ID: CHEMBL124072
- Molecule type: Small molecule
- Molecular weight: 410.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1CCCO
- Properties:
- ChEMBL ID: CHEMBL126087
- Molecule type: Small molecule
- Molecular weight: 383.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.12
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to D2 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2/C=C\c2ccccc2N1CCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4778076
- Molecule type: Unknown
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19100; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4742201
- Molecule type: Unknown
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O)N1CCN(CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5082489
- Molecule type: Unknown
- Molecular weight: 721.79
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 153.34
- LogP: 4.29
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: O=C(OCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL5070531
- Molecule type: Unknown
- Molecular weight: 653.67
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 156.09
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1c(C)cccc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369125
- Molecule type: Protein
- Molecular weight: 1493.87
- Heavy atoms: 107
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 590.77
- LogP: -2.22
- Rotatable bonds: 46
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4490; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369901
- Molecule type: Protein
- Molecular weight: 1433.73
- Heavy atoms: 102
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 18
- TPSA: 628.07
- LogP: -4.78
- Rotatable bonds: 47
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for NK-3 receptor was determined in vitro using isolated rat portal vein.
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
- Properties:
- ChEMBL ID: CHEMBL305119
- Molecule type: Small molecule
- Molecular weight: 736.92
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 147.65
- LogP: 0.93
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
- Properties:
- ChEMBL ID: CHEMBL65468
- Molecule type: Small molecule
- Molecular weight: 848.85
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.43
- LogP: 2.38
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Sphingomyelin phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4167681
- Molecule type: Small molecule
- Molecular weight: 323.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 4.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: O=C(c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4167627
- Molecule type: Small molecule
- Molecular weight: 402.28
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.36
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL2037226
- Molecule type: Small molecule
- Molecular weight: 535.5
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 98.05
- LogP: 7.36
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cnc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5412694
- Molecular weight: 352.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Dengue virus 2 infected in African green monkey Vero E6 cells assessed as inhibition of viral replication at post entry stage measured after 96 hrs by DAPI staining based fluorescence microscopic analysis
- Assay organism: dengue virus type 2
- Assay cell type: Vero E6
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: CN1C[C@H]2C[C@@H](C1)c1ccc(NCc3cn(C)c(=O)n(C)c3=O)c(=O)n1C2
- Properties:
- ChEMBL ID: CHEMBL5094408
- Molecule type: Unknown
- Molecular weight: 371.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.27
- LogP: -0.09
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 237; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: C=CCNC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
- Properties:
- ChEMBL ID: CHEMBL5076961
- Molecule type: Unknown
- Molecular weight: 289.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.27
- LogP: 1.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human IGROV-ET cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: IGROV-ET
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1
- Properties:
- ChEMBL ID: CHEMBL1086886
- Preferred name: 1-DEBROMODISCORHABDIN B
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.32
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- 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([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
- Properties:
- ChEMBL ID: CHEMBL553245
- Preferred name: DISCORHABDIN L
- Molecule type: Small molecule
- Molecular weight: 465.41
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.33
- LogP: -0.62
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aldehyde dehydrogenase 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4206892
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 97.61
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26.1; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4206272
- Molecule type: Small molecule
- Molecular weight: 478.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 94.37
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Cysteinyl leukotriene receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cn(Cc2ccc3ccccc3n2)c2cc(C(=O)NCCc3ccc(C(=O)O)cc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL132111
- Molecule type: Small molecule
- Molecular weight: 463.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## 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 Ki; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CCNC(=O)c2ccc3ccc(OCc4ccc5ccccc5c4)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL129622
- Molecule type: Small molecule
- Molecular weight: 475.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.24
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0