jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(SC)n(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4867553
- Molecule type: Unknown
- Molecular weight: 279.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 1.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COc1nc2ccc3c(c2n1CCNC(C)=O)CCO3
- Properties:
- ChEMBL ID: CHEMBL4873903
- Molecule type: Unknown
- Molecular weight: 275.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.38
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: soluble
- Assay description: Antagonistic activity at NAADP receptor in sea urchin egg homogenate assessed as inhibition of NAADP-mediated Ca2+ release using Fluo-3 staining based fluorimetric assay relative to control
- Assay organism: Lytechinus pictus
- Assay tissue: Egg
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1N=C(c2ccc(C3=NN(C(=O)CC)[C@H](c4cccc(OC)c4OC)C3)cc2)C[C@H]1c1cccc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1221721
- Molecule type: Small molecule
- Molecular weight: 598.7
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 102.26
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Insoluble

## Query Molecule B
- Canonical SMILES: C=C1NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1221717
- Molecule type: Small molecule
- Molecular weight: 544.98
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 129.83
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
- Properties:
- ChEMBL ID: CHEMBL1079127
- Preferred name: BISCARPAMONTAMINE B
- Molecule type: Small molecule
- Molecular weight: 746.91
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 124.04
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 13
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4c(c5cc(OC)ccc5n4CC4=C[C@@]5(CCO)CC(C(=O)OC)=C6Nc7ccccc7[C@@]67CCN(C4)[C@@H]57)CCN([C@@H]2O)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL1079126
- Preferred name: BISCARPAMONTAMINE A
- Molecule type: Small molecule
- Molecular weight: 748.92
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 125.73
- LogP: 4.63
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human IMR32 cells assessed as reduction of cell number at 30 uM after 24 to 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)CO/N=C1\CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C1C)C(c1ccccc1)c1ccccc1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2048501
- Molecule type: Small molecule
- Molecular weight: 1062.36
- Heavy atoms: 77
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 226.09
- LogP: 6.83
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## 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: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC/C1=N\OCC(=O)NCCOCCOCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2048499
- Molecule type: Small molecule
- Molecular weight: 809.01
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 208.1
- LogP: 4.74
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Water solubility of the compound measured by UV-Visible spectral analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
- Properties:
- ChEMBL ID: CHEMBL4764480
- Molecule type: Unknown
- Molecular weight: 467.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 140.7
- LogP: 2.78
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4742105
- Molecule type: Unknown
- Molecular weight: 509.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 149.93
- LogP: 2.56
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for the inhibition of blood platelet aggregation induced by ADP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL138128
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 2.12
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL141227
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 2.12
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was determined (glutamate residue 1)
- Assay organism: Lacticaseibacillus casei
- Target name: Lacticaseibacillus casei
- Target type: ORGANISM
- Target organism: Lacticaseibacillus casei

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL296373
- Preferred name: EDATREXATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.49
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 207.3
- LogP: 1.37
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration of compound required to inhibit growth of L1210 leukemia cells in culture by 50%
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCCC(=O)NCCCCCCCNc1c2ccccc2nc2ccccc12)NCCCCCCCNc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL554850
- Molecule type: Small molecule
- Molecular weight: 747.43
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 108.04
- LogP: 10.34
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: Cl.O=C(CC(CC(=O)NCCCNc1c2ccccc2nc2ccccc12)Nc1c2ccccc2nc2ccccc12)NCCCNc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL544654
- Molecule type: Small molecule
- Molecular weight: 827.43
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 132.96
- LogP: 10.01
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at beta adrenergic receptor in frog erythrocyte membrane assessed as inhibition of (-)-isoproterenol-stimulated adenylate cyclase activity measured as [32P]-cAMP level
- Assay organism: Anura
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [3H]C([3H])([3H])C([3H])([3H])Cc1ccccc1OCC(O)CNC(C)C
- Properties:
- ChEMBL ID: CHEMBL3249367
- Molecule type: Small molecule
- Molecular weight: 261.41
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.38
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNC(C)C.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3249366
- Molecule type: Small molecule
- Molecular weight: 399.44
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: 0.03
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat at 30 mg/kg, po by rotorod performance test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3798320
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.67
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## 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: O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
- Properties:
- ChEMBL ID: CHEMBL3798228
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.68
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCCLM3 cells assessed as increase in active cleaved-poly [ADP-ribose] polymerase (c-PARP) at 5 to 10 uM measured after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCCLM3
- Target name: HCCLM3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1289601
- Preferred name: LENVATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 426.86
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.57
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: COC(=O)c1ccc2[nH]cc(C(=O)C(=O)NC3CCN(c4ccc(C)cc4Cl)C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5558191
- Molecular weight: 453.88
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.57
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine liver DHFR measured for every 1 min of 10 mins
- Assay organism: Bos taurus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3115730
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.7
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.52

## 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 IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Clc1ccc(/C=C2\CCCC3=C(c4ccc(Cl)cc4)Nc4ccccc4N=C32)cc1
- Properties:
- ChEMBL ID: CHEMBL3115733
- Molecule type: Small molecule
- Molecular weight: 431.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 8.17
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat intestinal maltase
- Assay organism: Rattus norvegicus
- Assay tissue: Intestine
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(F)(F)F.OC[C@H]1N[C@H](CCCCCCCCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5429566
- Molecular weight: 495.54
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 150.48
- LogP: 2.1
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2177695
- Molecule type: Small molecule
- Molecular weight: 275.39
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: 0.15
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as induction of cyclin B1 levels at 5 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## 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: CCc1nn2c(-c3ccc4ccccc4c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL3753779
- Molecule type: Small molecule
- Molecular weight: 445.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.88
- LogP: 5.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCCN(Cc3ccccc3)C(C)C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1699761
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 4.11
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## 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; relation >; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc([N+](=O)[O-])cc3)C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1728405
- Molecule type: Small molecule
- Molecular weight: 524.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.65
- LogP: 4.02
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0