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: Induction of apoptosis in Homo sapiens (human) MDA-MB-231 cells at 10 uM after 72 hr by flow cytometry
- 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: Cc1ccc2cc3c(/N=C/OC[C@@H](O)[C@@H](O)[C@H](O)C=O)n[nH]c3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2260646
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 140.92
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## 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: Cc1ccc2cc3c(N)[nH]nc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL1453883
- Molecule type: Small molecule
- Molecular weight: 198.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of TLR4 in C57BL/6 mouse dendritic cells assessed as induction of IL-12p40 secretion at 0.1 to 100 nM incubated for 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: Dendritic cell
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](CNC(=O)COCCOCCOCCNC(=O)CCCN2C(=O)CC(SCCC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C2=O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4743850
- Molecule type: Unknown
- Molecular weight: 4475.45
- Heavy atoms: 312
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 60
- TPSA: 1515.86
- LogP: 7.87
- Rotatable bonds: 182
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.01

## 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: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](CNC(=O)COCCOCCOCCNC(C)=O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4765200
- Molecule type: Unknown
- Molecular weight: 1718.33
- Heavy atoms: 119
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 20
- TPSA: 371.81
- LogP: 18.56
- Rotatable bonds: 85
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Escherichia coli ATCC 8099 assessed as dispersion of formed biofilms at 100 uM incubated for 12 hrs by by scanning electron microscopy
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](N)Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4776333
- Molecule type: Unknown
- Molecular weight: 419.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 148.66
- LogP: 0.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4757854
- Molecule type: Unknown
- Molecular weight: 2557.18
- Heavy atoms: 182
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 31
- TPSA: 972.62
- LogP: -4.22
- Rotatable bonds: 86
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## 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 equine serum BuChE
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1N(CC2CCNCC2)c2ccccc2C1(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4565335
- Molecule type: Unknown
- Molecular weight: 358.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18260; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1779927
- Molecule type: Small molecule
- Molecular weight: 349.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. A Cell-Based Counter Screen testing Compounds that Inhibit VEEV TC-83, in strain KU V3526. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc2nnnc(-c3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1479114
- Molecule type: Small molecule
- Molecular weight: 241.68
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.67
- LogP: 3.35
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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 IC50; value 3450; units nM; comment active

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL1347831
- Molecule type: Small molecule
- Molecular weight: 278.4
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length wild type Symbiobacterium thermophilum S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
- Assay organism: Symbiobacterium thermophilum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC[C@H](O)[C@H](COP(=O)(O)O)N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4754871
- Molecule type: Unknown
- Molecular weight: 407.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 135.75
- LogP: 5.62
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27200; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4784427
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 135.75
- LogP: 5.39
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta lactamase GIM-1 in Pseudomonas aeruginosa in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: GIM-1 protein
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2[nH]nnc2CNC23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL4741814
- Molecule type: Unknown
- Molecular weight: 415.56
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCc1[nH]nnc1CNC1CCCCC1)c1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL4788033
- Molecule type: Unknown
- Molecular weight: 475.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1c(O)c2ccncc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4520567
- Molecule type: Unknown
- Molecular weight: 247.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.08
- LogP: 0.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(O)c2ccncc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4471064
- Molecule type: Unknown
- Molecular weight: 219.2
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.08
- LogP: -0.01
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against estrogen receptor-negative human MDA-MB-436 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-436
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCCCCCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1288415
- Molecule type: Small molecule
- Molecular weight: 636.71
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 6.35
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL1288414
- Molecule type: Small molecule
- Molecular weight: 664.72
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 6.53
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLT3 Kinase assay: Selected compounds were also tested for their binding properties against FLT3 kinase mutants using suitable in vitro assays (performed according to standard assays at DiscoveRx Corporation). The compounds show strong binding to the main oncogenic mutants of the FLT3 kinase.
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL5799786
- Molecular weight: 447.13
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.23
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 130; units nM; pChEMBL 6.89; comment 625192
- type Kd; relation =; value 18; units nM; pChEMBL 7.75; comment 625193

## Query Molecule B
- Canonical SMILES: CCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL6049947
- Molecular weight: 433.1
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.23
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3618198
- Molecule type: Small molecule
- Molecular weight: 517.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.92
- LogP: 6.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3618197
- Molecule type: Small molecule
- Molecular weight: 559.57
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.12
- LogP: 6.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 48 hrs by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cc(C(=O)NCCC(=O)Nc6cn(C)c(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1835406
- Molecule type: Small molecule
- Molecular weight: 1395.9
- Heavy atoms: 101
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 402.69
- LogP: 6.21
- Rotatable bonds: 25
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)NCCC(=O)Nc6cc(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL2170763
- Molecule type: Small molecule
- Molecular weight: 1396.88
- Heavy atoms: 101
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 415.58
- LogP: 5.61
- Rotatable bonds: 25
- Ring count: 11
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5440937
- Molecular weight: 556.49
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.82
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.05; units nM; pChEMBL 8.98

## Query Molecule B
- Canonical SMILES: Cl.N#Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5427896
- Molecular weight: 547.06
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.61
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against promastigote stage of Leishmania braziliensis H3 assessed as parasite growth inhibition after 72 hrs by Neubauer chamber counting method
- Assay organism: Leishmania braziliensis
- Target name: Leishmania braziliensis
- Target type: ORGANISM
- Target organism: Leishmania braziliensis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2430924
- Molecule type: Small molecule
- Molecular weight: 455.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1684644
- Molecule type: Small molecule
- Molecular weight: 369.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 94.27
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0