jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against mouse MAEC cell migration at 30 uM after 5 hrs by wound closure assay
- Assay organism: Mus musculus
- Assay cell type: MAEC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
- Properties:
- ChEMBL ID: CHEMBL1808958
- Molecule type: Small molecule
- Molecular weight: 538.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.11
- LogP: 4.48
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## 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: CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
- Properties:
- ChEMBL ID: CHEMBL1808955
- Molecule type: Small molecule
- Molecular weight: 520.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.11
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against liver stage Plasmodium berghei infected in Huh7 cells assessed as inhibition of parasite infection incubated for 1 hr prior to infection measured at 24 hrs by luciferase reporter gene assay
- Assay organism: Plasmodium berghei
- Assay tissue: Liver
- Assay cell type: Huh-7
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CCCCOc1c(NCCCCCNc2cc(OC)cc3cccnc23)c(=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3770988
- Molecule type: Small molecule
- Molecular weight: 411.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.55
- LogP: 3.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNc2c(NCCCC(C)Nc3cc(OC)cc4cccnc34)c(=O)c2=O)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL2435706
- Molecule type: Small molecule
- Molecular weight: 596.73
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 126.5
- LogP: 5.78
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK L1196M mutant (unknown origin)
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])C([2H])(Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C([2H])([2H])[2H]
- Properties:
- ChEMBL ID: CHEMBL4476089
- Molecule type: Unknown
- Molecular weight: 565.19
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63.42; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4464582
- Molecule type: Unknown
- Molecular weight: 533.11
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.73
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL279680
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.41
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C=CO[C@]1(C)C[C@@H](C)CN(CCC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1774302
- Molecule type: Small molecule
- Molecular weight: 803.09
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 169.08
- LogP: 3.85
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: T/C
- Label type: binary
- Binary semantics: toxic
- Assay description: Compound was tested for antitumor activity in P-388 lymphocytic leukemia system at 200 mg/kg dose levels per injection.
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(C(=O)OCC)C(=O)C2C31
- Properties:
- ChEMBL ID: CHEMBL68328
- Molecule type: Small molecule
- Molecular weight: 416.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 127.36
- LogP: 0.56
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type T/C; comment Toxic
- type T/C; comment Toxic

## Query Molecule B
- Canonical SMILES: O=C1C2C3C=CC(C2C(=O)N1CN1CCOCC1)C1C2C(=O)N(CN4CCOCC4)C(=O)C2C31
- Properties:
- ChEMBL ID: CHEMBL68594
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.7
- LogP: -1.17
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for YES; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Yes
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL101253
- Preferred name: VATALANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity against HUVEC assessed as inhibition of VEGF-induced cell migration at 25 umol/L after 20 hrs by Boyden chamber 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: COc1cc2ccc(=O)oc2cc1O
- Properties:
- ChEMBL ID: CHEMBL71851
- Preferred name: SCOPOLETIN
- Molecule type: Small molecule
- Molecular weight: 192.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2333109
- Molecule type: Small molecule
- Molecular weight: 344.75
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of osteogenesis in mouse MC3T3-E1 cells assessed as osteocalcin secretion at 25 uM after 3 weeks
- Assay organism: Mus musculus
- Assay cell type: MC3T3-E1
- Target name: MC3T3-E1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccc(C)cc5)cccc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL476073
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.68
- LogP: 6.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## 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 EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1cccc(CNc2nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL476459
- Molecule type: Small molecule
- Molecular weight: 473.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 74.73
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2[nH]c(CNc3ccc(Cl)cc3)nc2-c2ccc3ncnn3c2)n1
- Properties:
- ChEMBL ID: CHEMBL3260599
- Molecule type: Small molecule
- Molecular weight: 415.89
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.79
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3260625
- Molecule type: Small molecule
- Molecular weight: 409.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.79
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: COc1cc(CN2CCN(c3ccc4ccccc4c3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4216355
- Molecule type: Small molecule
- Molecular weight: 582.1
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.28
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: COc1cc(CN2CCN(C(=O)c3ccccc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4213528
- Molecule type: Small molecule
- Molecular weight: 560.05
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.35
- LogP: 0.76
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC-7901 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)cc1
- Properties:
- ChEMBL ID: CHEMBL5419781
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.57
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## 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 5960; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: C#CCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
- Properties:
- ChEMBL ID: CHEMBL5416519
- Molecular weight: 327.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 3.32
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2370152
- Molecule type: Small molecule
- Molecular weight: 661.76
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 184.92
- LogP: 2.15
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.15

## 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: N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL191751
- Molecule type: Protein
- Molecular weight: 634.73
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 162.06
- LogP: 2.76
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Ephrin type-B receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 % residual kinase activity; relation =; value 109; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 IIIB induced cytopathic effect in de novo infected MT-4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCOCCOCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL110586
- Molecule type: Small molecule
- Molecular weight: 686.85
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 165.71
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1170; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL109450
- Molecule type: Small molecule
- Molecular weight: 820
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 194.81
- LogP: 2.88
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the opioid receptor kappa affinity using guinea pig brain membranes.
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN(C)C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL293973
- Molecule type: Small molecule
- Molecular weight: 329.27
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1540; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: CN(CCN1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL56744
- Molecule type: Small molecule
- Molecular weight: 315.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.21