jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TGF-beta-induced collagen accumulation in rat NRK-49F cells incubated for 2 days by PSR staining based microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: NRK-49F
- Target name: NRK-49F
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(Oc3cc(=O)[nH]c4ccccc34)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4764365
- Molecule type: Unknown
- Molecular weight: 496.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.97
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sentrin-specific protease 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[NaH]
- Properties:
- ChEMBL ID: CHEMBL5287963
- Molecular weight: 351.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.11
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3c(N)ccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5276705
- Molecular weight: 678.75
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 210.22
- LogP: 8.65
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of T7 RNA polymerase assessed as reduction in RNA product formation at 2 mM using double stranded DNA as substrate incubated in absence of UV irradiation followed by enzyme addition measured after 4 hrs in presence of NTPs by sybrGOLD staining based fluorescence assay relative to control
- Assay organism: Enterobacteria phage T7
- Target name: T7 RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacteria phage T7

## Reference Molecule A
- Canonical SMILES: O=c1nc(OCc2ccccc2[N+](=O)[O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4095030
- Molecule type: Small molecule
- Molecular weight: 685.21
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 17
- TPSA: 305.26
- LogP: -11.19
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## 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: Nc1nc(OCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4076797
- Molecule type: Small molecule
- Molecular weight: 724.25
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 19
- TPSA: 339.99
- LogP: -11.03
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by microplate reader
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)cc3Cl)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5288416
- Molecular weight: 496.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 2.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5275166
- Molecular weight: 461.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 1.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Proteus vulgaris NRRL-B-123 at 20 ug/disk after 24 hr by disk diffusion method
- Assay organism: Proteus vulgaris
- Target name: Proteus vulgaris
- Target type: ORGANISM
- Target organism: Proteus vulgaris

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC2=C(C1=O)C(c1cccc(C3C4=C(CCC(C)(C)C4=O)OC4=C3C(=O)C(C)(C)CC4)c1)C1=C(CCC(C)(C)C1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234475
- Molecule type: Small molecule
- Molecular weight: 622.8
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 8.49
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.33

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CCCC2=C1C(c1cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c1)C1=C(CCCC1=O)O2
- Properties:
- ChEMBL ID: CHEMBL2234477
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.74
- LogP: 5.94
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
- Properties:
- ChEMBL ID: CHEMBL4163069
- Molecule type: Small molecule
- Molecular weight: 471.69
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 6.43
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.51

## 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: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-lymphangiogenic activity in C57BL/6 mouse assessed as suppression of suture-induced corneal lymphangiogenesis at 200 nM administered topically every 12 hrs for 7 days by immunohistochemical analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
- Properties:
- ChEMBL ID: CHEMBL4303275
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.47
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## 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: COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4453304
- Molecule type: Unknown
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 2.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Mucosa-associated lymphoid tissue lymphoma translocation protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4128008
- Molecule type: Small molecule
- Molecular weight: 364.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4128618
- Molecule type: Small molecule
- Molecular weight: 368.24
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli Thymidylate synthase (TS)
- Assay organism: Escherichia coli
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1nc2cc3c(cc2[nH]1)CCCC3Sc1ccc(S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL353191
- Molecule type: Small molecule
- Molecular weight: 435.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.84
- LogP: 5.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL169727
- Molecule type: Small molecule
- Molecular weight: 447.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.29
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3234539
- Molecule type: Small molecule
- Molecular weight: 468.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.47
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL445102
- Molecule type: Small molecule
- Molecular weight: 340.85
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 39.26
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
- Properties:
- ChEMBL ID: CHEMBL4279883
- Molecule type: Small molecule
- Molecular weight: 436.42
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 133.04
- LogP: 1.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## 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 IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CNc1cc(Nc2ccccc2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12
- Properties:
- ChEMBL ID: CHEMBL4295039
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.81
- LogP: 2.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in water
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4449611
- Molecule type: Unknown
- Molecular weight: 529.34
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 224.63
- LogP: -0.36
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.23

## 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: NCCN1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4470493
- Molecule type: Unknown
- Molecular weight: 515.36
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 207.56
- LogP: 0.11
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit [3H]YM-09151-2 binding to human D2 dopamine receptor
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL611207
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63; units nM; pChEMBL 7.2
- type IC50; relation =; value 77; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL608530
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-OH testosterone formation using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: O=C(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5429860
- Molecular weight: 669.75
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.59
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-naloxone from opioid receptor in rat brain homogenate at 1x10'-8 M preincubated for 5 mins measured after third washout by liquid scintillation counting analysis relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
- Properties:
- ChEMBL ID: CHEMBL592
- Preferred name: LEVORPHANOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 257.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.77

## 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: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0