jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against Homo sapiens (human) HepG2 cells assessed as growth inhibition after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2297993
- Molecule type: Small molecule
- Molecular weight: 493.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.06
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5990; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2297991
- Molecule type: Small molecule
- Molecular weight: 459.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.2
- LogP: 3.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of iNOS activity in LPS-stimulated Wistar rat neutrophils at 100 uM after 18 hrs by enzymatic assay
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2153208
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCn1cc(-c2cc3ccccc3oc2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2153207
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- 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: CN1[C@@H]2c3[nH]c4ccccc4c3C[C@H]1[C@H](C#N)N1[C@@H](CNC(=O)c3ccc4ccccc4c3)c3[nH]c4ccccc4c3C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4104571
- Molecule type: Small molecule
- Molecular weight: 576.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.95
- LogP: 6
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2c3[nH]c4ccccc4c3C[C@H]1[C@H](C#N)N1[C@@H](CNC(=O)c3cc4ccccc4s3)c3[nH]c4ccccc4c3C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4060092
- Molecule type: Small molecule
- Molecular weight: 582.73
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.95
- LogP: 6.07
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: dengue virus type 3
- Target type: ORGANISM
- Target organism: dengue virus type 3

## Reference Molecule A
- Canonical SMILES: COCCCN1C(=O)C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2nnn([C@@H](C)c3ccc(Cl)cc3)c21
- Properties:
- ChEMBL ID: CHEMBL4519498
- Molecule type: Unknown
- Molecular weight: 500.39
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 910; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: Cc1nn(Cc2ccc(Cl)cc2)c2c1C1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4634998
- Molecule type: Unknown
- Molecular weight: 427.29
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 4.13
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## 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: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Prolyl hydroxylase EGLN3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)nc3)c1=O)COC2
- Properties:
- ChEMBL ID: CHEMBL4458708
- Molecule type: Unknown
- Molecular weight: 413.31
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.75
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(C(F)(F)F)cn3)c1=O)COC2
- Properties:
- ChEMBL ID: CHEMBL4567141
- Molecule type: Unknown
- Molecular weight: 414.3
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.64
- LogP: 0.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of cyclinE expression in human MGC-803 cells at 0.5 to 1 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4741664
- Molecule type: Unknown
- Molecular weight: 551.63
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 124.38
- LogP: 2.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)c5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL4782106
- Molecule type: Unknown
- Molecular weight: 501.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.31
- LogP: 2.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
- Assay tissue: Aorta
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL44998
- Molecule type: Small molecule
- Molecular weight: 353.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL45075
- Molecule type: Small molecule
- Molecular weight: 456.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.22
- LogP: 3.61
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Mycobacterium tuberculosis H37Rv
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis H37Rv

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL1401
- Preferred name: NITAZOXANIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.43
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@@H]1F
- Properties:
- ChEMBL ID: CHEMBL4299217
- Molecule type: Small molecule
- Molecular weight: 675.81
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 215.92
- LogP: 0.46
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as activation of procaspase-7 at 4 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCc1cn(CCCOc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)nn1)N=C[C@@H]1C[C@@H](F)CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1765699
- Molecule type: Small molecule
- Molecular weight: 657.79
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.3
- LogP: 5.82
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## 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: COc1cc2c(cc1OCc1cn(CCCCCOc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)nn1)N=C[C@@H]1C[C@@H](F)CN1C2=O
- Properties:
- ChEMBL ID: CHEMBL1765700
- Molecule type: Small molecule
- Molecular weight: 685.84
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.3
- LogP: 6.6
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against camptothecin-resistant human CPT-K5 cells by MTT method
- Assay organism: Homo sapiens
- Assay cell type: CPT-K5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(CCN)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL455688
- Molecule type: Small molecule
- Molecular weight: 376.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.83
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1cc2cc(/C=C/CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL509379
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.05
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 1 using established second messenger assay systems.
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1onc(O)c1CCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL367189
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 92000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1onc(O)c1-c1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL367027
- Molecule type: Small molecule
- Molecular weight: 264.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 129.81
- LogP: 0.71
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in PTZ-induced epileptic seizure Sprague-Dawley rat model assessed as inhibition of hippocampal destruction by measuring increase in Nissl stained pyramidal neurons in ipsilateral hippocampus CA3 region compound infused into hippocampal region and 10 mins later injected with PTZ and measured after 3 days by Nissl staining based microscopic analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4516172
- Molecule type: Unknown
- Molecular weight: 4159.78
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 66
- TPSA: 1753.45
- LogP: -21.91
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0

## 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](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4540900
- Molecule type: Unknown
- Molecular weight: 4102.73
- Heavy atoms: 283
- Hydrogen bond donors: 60
- Hydrogen bond acceptors: 65
- TPSA: 1710.36
- LogP: -21.16
- Rotatable bonds: 76
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclooxygenase-2
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL28636
- Preferred name: DERACOXIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 397.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.21
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)nc1
- Properties:
- ChEMBL ID: CHEMBL175826
- Molecule type: Small molecule
- Molecular weight: 367.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Respiratory syncytial virus
- Assay organism: Respiratory syncytial virus
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: NCC12C3CCC4C3C3C(CCC31)C42
- Properties:
- ChEMBL ID: CHEMBL1789811
- Molecule type: Small molecule
- Molecular weight: 189.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.67

## 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: C1C2C1C1C3C4C5C6CC6C4C14CNCC54C23
- Properties:
- ChEMBL ID: CHEMBL1789740
- Molecule type: Small molecule
- Molecular weight: 225.33
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 1.6
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0