jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation constant measured upto 450 secs by surface plasmon resonance assay
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(=C\c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2ccc(N3CCOCC3)cc2)ccc2ccccc21)/c1ccc(N2CCOCC2)cc1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL5542132
- Molecular weight: 998.83
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.7
- LogP: 3.63
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C(=C\c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2ccccc21)/c1c[nH]c2ccccc12.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL5562203
- Molecular weight: 906.69
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 39.34
- LogP: 4.92
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60R cells overexpressing Pgp incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HL60R
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(C)=O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL2179714
- Molecule type: Small molecule
- Molecular weight: 542.4
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.02
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL241472
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.65
- LogP: 5.87
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL212911
- Molecule type: Small molecule
- Molecular weight: 460.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 6.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL245770
- Molecule type: Small molecule
- Molecular weight: 347.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.71
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCNCc1cncc(/C=C/c2c[nH]nc2-c2nc3ccc(OC)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL245967
- Molecule type: Small molecule
- Molecular weight: 374.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.51
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human integrin alphavbeta3 receptor by TRF assay
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(N)nc2c(Oc3ccc4c(c3)CN(CCC(=O)O)C4=O)cccc21
- Properties:
- ChEMBL ID: CHEMBL464398
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.68
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL471675
- Molecule type: Small molecule
- Molecular weight: 526.55
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.15
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1233249
- Molecule type: Small molecule
- Molecular weight: 402.66
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- 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; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL169046
- Molecule type: Small molecule
- Molecular weight: 402.66
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as cell growth inhibition measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCO/N=C1/C(=C2/C(=O)Nc3ccccc32)Nc2ccccc21)NO
- Properties:
- ChEMBL ID: CHEMBL4867598
- Molecule type: Unknown
- Molecular weight: 378.39
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.05
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at OX2 receptor expressed in CHO cells at 10 uM by FlexStation assay
- Assay cell type: CHO
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL1771419
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.16
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)Nc1ccnc2c(F)cccc12
- Properties:
- ChEMBL ID: CHEMBL1771572
- Molecule type: Small molecule
- Molecular weight: 325.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.48
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-157 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-157
- Target name: MDA-MB-157
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCCC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL3356793
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
- Properties:
- ChEMBL ID: CHEMBL399454
- Molecule type: Small molecule
- Molecular weight: 409.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.39
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
- Assay organism: Mus musculus
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL523281
- Molecule type: Small molecule
- Molecular weight: 556.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.25
- LogP: 8.79
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc2c(-c3ccc(N4CCOCC4)cc3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL493641
- Molecule type: Small molecule
- Molecular weight: 636.48
- Heavy atoms: 39
- Hydrogen bond acceptors: 3
- TPSA: 18.72
- LogP: 6.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ComD1 receptor in Streptococcus pneumoniae D39 harboring pcomX/lacZ reporter gene incubated for 30 mins by ONPG based beta-galactosidase assay
- Assay organism: Streptococcus pneumoniae D39
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4447123
- Molecule type: Unknown
- Molecular weight: 2000.41
- Heavy atoms: 141
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 25
- TPSA: 811.57
- LogP: -4.34
- Rotatable bonds: 69
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4521287
- Molecule type: Unknown
- Molecular weight: 1986.38
- Heavy atoms: 140
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 25
- TPSA: 820.36
- LogP: -4.68
- Rotatable bonds: 69
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3633379
- Molecule type: Small molecule
- Molecular weight: 486.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 148.54
- LogP: 2.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 91.5; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3633385
- Molecule type: Small molecule
- Molecular weight: 565.41
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 148.54
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
- Assay organism: Mus musculus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL107670
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 39.26
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 334; units nM; pChEMBL 6.48
- type Ki; relation =; value 167; units nM; pChEMBL 6.78
- type Ki; relation =; value 771; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL401093
- Preferred name: OXYMORPHINDOLE
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MT4 cells assessed as reduction in cell viability after 4 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4075295
- Molecule type: Small molecule
- Molecular weight: 2095.48
- Heavy atoms: 150
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 24
- TPSA: 1051.88
- LogP: -10.09
- Rotatable bonds: 69
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4105388
- Molecule type: Small molecule
- Molecular weight: 1981.37
- Heavy atoms: 142
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 22
- TPSA: 993.68
- LogP: -8.33
- Rotatable bonds: 65
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.4