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 CYP3A4 preincubated for 30 mins
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)C12CCC(O)CC1COc1c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL1089525
- Molecule type: Small molecule
- Molecular weight: 414.86
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
- Properties:
- ChEMBL ID: CHEMBL1089202
- Molecule type: Small molecule
- Molecular weight: 412.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C(=N\c1nc2ccccc2s1)/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4098039
- Molecule type: Small molecule
- Molecular weight: 244.34
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 25.25
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1016; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: C(=N\c1nc2ccccc2s1)/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL4076801
- Molecule type: Small molecule
- Molecular weight: 228.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.39
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]neurokinin B from cloned human NK3 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NNc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL218717
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5; comment Antagonist

## Query Molecule B
- Canonical SMILES: COC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL221070
- Molecule type: Small molecule
- Molecular weight: 445.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.76
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Assay: In vitro kinase analysis was performed by using HTScan EGF Receptor Kinase Assay Kit (#7909) and HTScan HER2/ErbB2 Kinase Assay Kit (#7058) from Cell Signaling Technology Company. Operation steps refer to the specification of the used kits, and the method was used to measure the inhibition effects of the compound to be tested on substrate peptide phosphorylation of EGFR or Her2 receptor tyrosine kinase. At room temperature, ATP and substrate peptide as well as the compound to be tested were incubated in kinase reaction buffer, after a period of incubation, a stop buffer was added to terminate the reaction and the sample was transferred to a streptavidin-coated 96-well plate, the plate was washed and the phosphorylation level of substrate peptide was detected by using HRP-marked antibody against substrate phosphorylation, colorated with TMB, terminated the reaction with 2M sulfuric acid. Absorption at 450 nm wavelength was detected, and IC50 value (μM) was calculated.
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL3040597
- Molecule type: Small molecule
- Molecular weight: 596.08
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.38
- LogP: 5.64
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.54; units nM; pChEMBL 7.81; comment 276195

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL3040566
- Molecule type: Small molecule
- Molecular weight: 582.06
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.37
- LogP: 5.38
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human HCT116 cells xenografted BALB/c nu/nu mouse assessed weight loss at 45 mg/kg, po administered on days 2, 4, 7, 9, 11, 14
- Assay organism: Mus musculus
- Assay cell type: HCT-116
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(-c3cccs3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1163973
- Molecule type: Small molecule
- Molecular weight: 457.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.59
- LogP: 5.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## 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: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptomyces scabiei ATCC 4917314 assessed as inhibition of aerial mycelial growth at 0.04 ug/disk after 5 days by paper disk method
- Assay organism: Streptomyces scabiei
- Target name: Streptomyces scabiei
- Target type: ORGANISM
- Target organism: Streptomyces scabiei

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL372795
- Preferred name: STREPTOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.58
- Heavy atoms: 40
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 336.43
- LogP: -8.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL437765
- Preferred name: RIFAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 697.78
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 201.31
- LogP: 4.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of cell membrane in Candida tropicalis ATCC 28707 assessed as increase in intracellular leakage at MIC incubated for 24 hrs by UV spectrophotometric analysis
- Assay organism: Candida tropicalis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [Cl-].[N-]=[N+]=NCCCCCCCCCCCCOCCCc1ccc[n+](Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4789406
- Molecule type: Unknown
- Molecular weight: 473.11
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 61.87
- LogP: 4.19
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.1

## 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: CCCC[n+]1cccc(CCCOCCCCCCCCCCCCN=[N+]=[N-])c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4795735
- Molecule type: Unknown
- Molecular weight: 530.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 61.87
- LogP: 3.94
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium/potassium-transporting ATPase beta-1 chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 33.47; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HRV14 3C protease in presence of dithiothreitol
- Assay organism: rhinovirus B14
- Target name: Human rhinovirus A protease
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(Cc2ccc3ccccc3c2)cc(C(=O)CCl)c1
- Properties:
- ChEMBL ID: CHEMBL263112
- Molecule type: Small molecule
- Molecular weight: 337.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## 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: NC(=O)c1cc(Cc2ccc3ccccc3c2)cc(C(=O)CBr)c1
- Properties:
- ChEMBL ID: CHEMBL265471
- Molecule type: Small molecule
- Molecular weight: 382.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Lysophosphatidic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(C(F)(F)F)cccc45)CC3)s2)c1C
- Properties:
- ChEMBL ID: CHEMBL5411589
- Molecular weight: 580.66
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 104.46
- LogP: 4.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.75; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(-c3ccccc3)csc12
- Properties:
- ChEMBL ID: CHEMBL5415732
- Molecular weight: 562.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.43
- LogP: 5.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse advanced Lewis lung carcinoma allografted in BDF1 mouse assessed as disease cure at 36 mg/kg, ip administered as single dose on 7th day post-tumor implantation measured for 80 days post-drug treatment
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3250434
- Molecule type: Small molecule
- Molecular weight: 291.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.07
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.36

## 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)[C@H]1CC[C@@H](NC(=O)N(CCCl)N=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2051746
- Molecule type: Small molecule
- Molecular weight: 291.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.07
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H]1N[C@@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3975851
- Molecule type: Small molecule
- Molecular weight: 576.75
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.34
- LogP: 4.22
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6027; units nM; pChEMBL 5.22; comment 402659

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](CCCN2CCCCC2)N1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL3904191
- Molecule type: Small molecule
- Molecular weight: 602.82
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 6.23
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for the inhibitory potencies using human Inducible nitric oxide synthase (hiNOS)
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCSC(=N)N
- Properties:
- ChEMBL ID: CHEMBL321691
- Preferred name: ETHYLISOTHIOUREA
- Molecule type: Small molecule
- Molecular weight: 104.18
- Heavy atoms: 6
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.87
- LogP: 0.63
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: N=C(N)SCCF
- Properties:
- ChEMBL ID: CHEMBL148951
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.87
- LogP: 0.58
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ER-positive human MCF7 cells after 24 hrs by trypan blue staining
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1668769
- Preferred name: LANDOMYCIN V
- Molecule type: Small molecule
- Molecular weight: 957.03
- Heavy atoms: 68
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 19
- TPSA: 268.05
- LogP: 2.24
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O[C@H]8CC[C@H](O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1668770
- Preferred name: LANDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 1087.18
- Heavy atoms: 77
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 22
- TPSA: 306.74
- LogP: 2.85
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trypsin
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(CC)=C3C.Cl
- Properties:
- ChEMBL ID: CHEMBL1707746
- Molecule type: Small molecule
- Molecular weight: 348.87
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 7969; units nM; pChEMBL 5.1; comment Active

## Query Molecule B
- Canonical SMILES: COc1c2ccoc2nc2c(OC)cccc12
- Properties:
- ChEMBL ID: CHEMBL252925
- Preferred name: GAMMA-FAGARINE
- Molecule type: Small molecule
- Molecular weight: 229.23
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.49
- LogP: 3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.01