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: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability at 300 uM after 48 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(I)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214017
- Molecule type: Small molecule
- Molecular weight: 508.24
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## 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: NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL4210025
- Molecule type: Small molecule
- Molecular weight: 400.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 0.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human RPE1 cells assessed as disruption of cell membrane integrity after 4 hrs by CytoTox-ONE-based assay
- Assay organism: Homo sapiens
- Assay cell type: TERT-RPE1
- Target name: TERT-RPE1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4070025
- Molecule type: Small molecule
- Molecular weight: 759.93
- Heavy atoms: 52
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 267.12
- LogP: 2.52
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## 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: CCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4088344
- Molecule type: Small molecule
- Molecular weight: 661.82
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 195.36
- LogP: 3.08
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL2012686
- Molecule type: Small molecule
- Molecular weight: 375.86
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.09
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.69

## 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 Ki; relation =; value 3950; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL392149
- Preferred name: TECADENOSON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.34
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.78
- LogP: -1.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(c2ccc(-c3cc(F)c4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5177272
- Molecular weight: 553.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(-c3ccc4cnn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5206436
- Molecular weight: 536.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.36
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GPCRScan assay: inhibition of Alpha1B
- Assay organism: Homo sapiens
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4244.24; units nM; pChEMBL 5.37
- type Ki; relation =; value 4265.8; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PHD2 using 2OG as substrate and Fe2 as co-factor assessed as hydroxylation incubated for 15 mins in presence of L-ascorbate by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Egl nine homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccnc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL316034
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2338329
- Preferred name: ROXADUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.75
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit human recombinant Poly (ADP-ribose) polymerase 1 was determined using dose-response inhibition
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL326660
- Molecule type: Small molecule
- Molecular weight: 457.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.51
- LogP: 0.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(CCn1c2c(c(=O)[nH]c1=O)CCC2)NCC(=O)N1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL418816
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 133.29
- LogP: -1.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human GABAA alpha-4-beta-3-delta expressed in Xenopus oocytes by voltage-clamp electrophysiology
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL202028
- Molecule type: Small molecule
- Molecular weight: 378.54
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.15
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.35; units nM; pChEMBL 9.46

## Query Molecule B
- Canonical SMILES: Oc1noc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL377925
- Molecule type: Small molecule
- Molecular weight: 362.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.29
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Percentage inhibition of Beta-galactosidase from Escherichia coli at 1 mM concentration; No inhibition
- Assay organism: Escherichia coli
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: OC1CNC(CNCc2cccs2)C1O
- Properties:
- ChEMBL ID: CHEMBL84941
- Molecule type: Small molecule
- Molecular weight: 228.32
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 64.52
- LogP: -0.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.56

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: OC1CNC(CNCc2ccco2)C1O
- Properties:
- ChEMBL ID: CHEMBL313295
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 77.66
- LogP: -0.94
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Free fatty acid receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL4078546
- Molecule type: Small molecule
- Molecular weight: 318.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## 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: Cc1cccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL4212106
- Molecule type: Small molecule
- Molecular weight: 397.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 3.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(n1)N(C)CCO2
- Properties:
- ChEMBL ID: CHEMBL1888889
- Molecule type: Small molecule
- Molecular weight: 688.81
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 153.64
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation >; value 260000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1890839
- Molecule type: Small molecule
- Molecular weight: 646.77
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 137.51
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-3-beta-3-gamma-2 expressed in L(tk-) cells
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)OC)[nH]cc2nc3cc(OC)c(OC)cc3c1-2
- Properties:
- ChEMBL ID: CHEMBL17468
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
- Properties:
- ChEMBL ID: CHEMBL451
- Preferred name: CHLORDIAZEPOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 299.76
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.46
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1417 cells after 4 days by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1417
- Target name: NCI-H1417
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## 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 412; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
- Properties:
- ChEMBL ID: CHEMBL2159736
- Molecule type: Small molecule
- Molecular weight: 921.59
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 145.09
- LogP: 9.24
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against multidrug-resistant human MES-SA/Dx5 cells assessed as cell viability after 96 hrs by trypan blue exclusion
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2013119
- Preferred name: RIGOSERTIB SODIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 123.22
- LogP: -1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Human herpesvirus 2 infected in CF mouse assessed as suppression of virus-induced dermatitis at 800 mg/kg/day, po administered for 6 days measured after day 17
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: O=C(O)CP(=O)(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3245445
- Molecule type: Small molecule
- Molecular weight: 200.13
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 0.67
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## 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: COc1ccc(P(=O)(O)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3245446
- Molecule type: Small molecule
- Molecular weight: 230.16
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.83
- LogP: 0.68
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0