jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC#Cc1cccc(C#CCCCCCCCCCC)[n+]1C.O=S(=O)([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3590468
- Molecule type: Small molecule
- Molecular weight: 571.79
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.08
- LogP: 8.33
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.07

## 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 Kd; relation =; value 4258; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4798111
- Molecule type: Unknown
- Molecular weight: 382.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.26
- LogP: 3.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: WHO-TDR: Schistosomiasis
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nncc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2093316
- Molecule type: Small molecule
- Molecular weight: 364.74
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: O=C(NCc1nnnn1-c1ccc(Cl)cc1)C1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2093434
- Molecule type: Small molecule
- Molecular weight: 417.86
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCN(CC[C@@H]3NC(=O)c4ccccc43)CC2)cc1C
- Properties:
- ChEMBL ID: CHEMBL37170
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5882; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL267014
- Preferred name: L-745870
- Molecule type: Small molecule
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 protease using fluorogenic substrate by fluorescence assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)COCCCCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4083439
- Molecule type: Small molecule
- Molecular weight: 646.8
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.86
- LogP: 4.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.21

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)OCCCCCCOCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4096186
- Molecule type: Small molecule
- Molecular weight: 648.78
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 142.09
- LogP: 3.12
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Spodoptera litura beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hydrolysis assay
- Assay organism: Spodoptera litura
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)N21
- Properties:
- ChEMBL ID: CHEMBL593689
- Preferred name: POCHONICINE
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 113.26
- LogP: -2.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.77; units nM; pChEMBL 8.75

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL596543
- Preferred name: NAGSTATIN
- Molecule type: Small molecule
- Molecular weight: 299.28
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.91
- LogP: -2.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b infected in human 2209-23 cells assessed as inhibition of virus RNA replication by renilla luciferase reporter gene assay in presence of 40% human serum
- Assay organism: Hepacivirus hominis
- Assay cell type: 2209-23
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H]1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL569361
- Molecule type: Small molecule
- Molecular weight: 536.61
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 145.77
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1718; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: Cc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]2C(C)(C)C)ccc1F
- Properties:
- ChEMBL ID: CHEMBL571825
- Molecule type: Small molecule
- Molecular weight: 549.65
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.88
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at CB1 receptor in rat brain tissue
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL1950330
- Molecule type: Small molecule
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 28.48
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1440; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL1950351
- Molecule type: Small molecule
- Molecular weight: 473.64
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.85
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4203336
- Molecule type: Small molecule
- Molecular weight: 530.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 141.22
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3C(=O)O)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4203211
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.36
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 subtype A pseudotyped Env CAP210.2.00.E8, SVPC17 infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2F)[nH]1)c1nc(CCO)cs1
- Properties:
- ChEMBL ID: CHEMBL5278363
- Molecular weight: 442.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of A-FABP (unknown origin)
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2nc(O)cc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL184136
- Molecule type: Small molecule
- Molecular weight: 316.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.24
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C(CSc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL360376
- Molecule type: Small molecule
- Molecular weight: 321.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.32
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type Bcr-Abl (unknown origin) by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Bcr/Abl fusion protein
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3634534
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2370; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL3634406
- Molecule type: Small molecule
- Molecular weight: 494.38
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.32
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2NC(C)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL593867
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.28
- LogP: 4.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19840; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2noc(N)c2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL605740
- Molecule type: Small molecule
- Molecular weight: 356.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.97
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of adenylate cyclase activity of synaptoneurosomes from guinea pig cerebral cortex
- Assay organism: Cavia porcellus
- Assay tissue: Cerebral cortex
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)O.Cn1c(=N)n2nc(-c3ccco3)nc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL7897
- Molecule type: Small molecule
- Molecular weight: 361.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.48
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1483; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3ccoc3)nn12
- Properties:
- ChEMBL ID: CHEMBL268615
- Molecule type: Small molecule
- Molecular weight: 381.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 136.61
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
- Properties:
- ChEMBL ID: CHEMBL1705549
- Molecule type: Small molecule
- Molecular weight: 362.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.16
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## 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 414; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CN(Cc1nccs1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
- Properties:
- ChEMBL ID: CHEMBL1396483
- Molecule type: Small molecule
- Molecular weight: 376.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 60.37
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 2 days by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL509895
- Preferred name: BRUCEANTIN
- Molecule type: Small molecule
- Molecular weight: 548.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL250451
- Preferred name: BRUCEINE A
- Molecule type: Small molecule
- Molecular weight: 522.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: 0.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.82