jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human CEM cells assessed as decrease accumulation at S phase at 1 to 20 uM after 24 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)[C@@]23CCN(Cc4c2cc2c(c4OC)OCO2)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL2146602
- Preferred name: DISTICHAMINE
- Molecule type: Small molecule
- Molecular weight: 329.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2c(O)cccc2c2cc3c(c(O)c12)OCO3
- Properties:
- ChEMBL ID: CHEMBL1980408
- Preferred name: NARCIPRIMINE
- Molecule type: Small molecule
- Molecular weight: 271.23
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.78
- LogP: 1.82
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ARN14686 probe binding to human NAAA expressed in HEK293 cells preincubated for 2 hrs followed by ARN14686 probe addition and measured after 15 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: N-acylethanolamine-hydrolyzing acid amidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCc1cnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cn1
- Properties:
- ChEMBL ID: CHEMBL4875895
- Molecule type: Unknown
- Molecular weight: 421.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.3
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.73

## 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: C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4101070
- Molecule type: Small molecule
- Molecular weight: 452.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.01
- LogP: 3.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GFP tagged-human P2Y2 receptor expressed in human 1321N1 cells assessed as elevation in calcium level at 25 uM after 30 mins by fluorescence spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802097
- Molecule type: Small molecule
- Molecular weight: 888.38
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 23
- TPSA: 386.37
- LogP: -14.68
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.07

## 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: [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802094
- Molecule type: Small molecule
- Molecular weight: 1020.17
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 27
- TPSA: 453.13
- LogP: -20.24
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)CC1(CC2)CN=CN1
- Properties:
- ChEMBL ID: CHEMBL98471
- Molecule type: Small molecule
- Molecular weight: 200.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 1.85
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: Fc1cccc2c1CC1(CC2)CN=CN1
- Properties:
- ChEMBL ID: CHEMBL131220
- Molecule type: Small molecule
- Molecular weight: 204.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 1.68
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HSF30 cells measured after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC(=O)c1c(O)c(CC2=C(O)[C@](C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(CC=C(C)C)c1OC
- Properties:
- ChEMBL ID: CHEMBL4518615
- Molecule type: Unknown
- Molecular weight: 608.77
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.36
- LogP: 8.03
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Calu-3 cells overexpressing HER2 assessed as cell growth inhibition incubated for 72 hrs by cell titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: Calu-3
- Target name: Calu-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@@H](c3cccc4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O
- Properties:
- ChEMBL ID: CHEMBL4849365
- Molecule type: Unknown
- Molecular weight: 1883.19
- Heavy atoms: 134
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 22
- TPSA: 608.53
- LogP: 1.25
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](c2cccc3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4861037
- Molecule type: Unknown
- Molecular weight: 1425.62
- Heavy atoms: 104
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 14
- TPSA: 471.82
- LogP: 1.65
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CAL-51 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: CAL-51
- Target name: CAL-51
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5087239
- Molecule type: Unknown
- Molecular weight: 451.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.01
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1280; units nM; pChEMBL 5.89

## 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: 0.28

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC cells assessed as cell growth inhibition measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5201116
- Molecular weight: 427.46
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.14
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3228; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5182176
- Molecular weight: 447.88
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.14
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 5alpha-1 reductase expressed in HEK293 cells assessed as suppression of conversion of [3]androstenedione incubated for 30 mins by radioactivity-based HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(c5nnn[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3753791
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.53
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 547; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Toxoplasma gondii RH infected in Kunming mouse assessed as increase in body weight at 100 mg/kg, po qd administered via gavage for several consecutive days
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL435734
- Preferred name: ARCTIGENIN
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## 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: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(Cc4ccccc4F)nn3)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4286902
- Molecule type: Small molecule
- Molecular weight: 561.61
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.93
- LogP: 4.64
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Macrophage-stimulating protein receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3301622
- Preferred name: GILTERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 121.11
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 804; units nM; pChEMBL 6.09; comment Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL256962
- Molecule type: Small molecule
- Molecular weight: 485.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL244403
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from postmortem human brain membrane homogenate 5-HT2A receptor incubated for 120 mins by microbeta liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Assay tissue: Brain
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL5414859
- Molecular weight: 425.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.05; units nM; pChEMBL 10.3

## Query Molecule B
- Canonical SMILES: CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2111101
- Preferred name: PIMAVANSERIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 427.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 4.67
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus H1N1 (A/Weiss/43) infected in MDCK cells assessed as reduction of viral replication at 0.62 to 100 uM incubated for 72 hrs by TCID50 method
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc2c(c1)c(N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)cc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5633760
- Molecular weight: 479.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 6.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.2

## 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: CCCCN(c1cccc2ccccc12)S(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL5632635
- Molecular weight: 353.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0