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: Competitive inhibition of human recombinant COX-2 using arachidonic acid as substrate by double reciprocal plot analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3576976
- Molecule type: Small molecule
- Molecular weight: 609.62
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 217.62
- LogP: 1.25
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## 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: Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3576979
- Molecule type: Small molecule
- Molecular weight: 586.63
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 167.43
- LogP: 2.78
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against subcutaneous pentylenetetrazole-induced seizure in Albino CF1 mouse at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N\NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL226550
- Molecule type: Small molecule
- Molecular weight: 381.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.3
- LogP: 1.93
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## 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: C/C(=N/NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccc(N)c1
- Properties:
- ChEMBL ID: CHEMBL226914
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.86
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
- Assay tissue: Frontal cortex
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL168305
- Molecule type: Small molecule
- Molecular weight: 383.27
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.7; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2CC3CCC(C2C(=O)CC/C=C/I)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL169320
- Molecule type: Small molecule
- Molecular weight: 423.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP14
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1082381
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.71
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: COc1cccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1084206
- Molecule type: Small molecule
- Molecular weight: 475.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.41
- LogP: 1.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCMV AD169 infected in HEL cells assessed as inhibition of virus-induced cytopathic effect at <=100 uM
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: O=c1c(F)c(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL450164
- Molecule type: Small molecule
- Molecular weight: 261.2
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.15
- LogP: -1.7
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CC1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL521956
- Molecule type: Small molecule
- Molecular weight: 289.23
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.23
- LogP: -1.19
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity on MRC5 fibroblast tissue cultures inoculated with virulent RH strain of Toxoplasma gondii
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1c(N2C[C@@H]3[C@@H](N)[C@@H]3C2)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL93307
- Molecule type: Small molecule
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.1
- LogP: 1.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: P815
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4854250
- Molecule type: Unknown
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL4856505
- Molecule type: Unknown
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human 22Rv1 cells assessed as cell death at high concentration incubated for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5438585
- Molecular weight: 854.49
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 5.86
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## 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 Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5416456
- Molecular weight: 868.52
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 6.11
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as amyloid beta 38 formation after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Presenilin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397720
- Molecule type: Small molecule
- Molecular weight: 635.63
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 9.66
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10700; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397716
- Molecule type: Small molecule
- Molecular weight: 553.4
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 8.83
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase A/Targeting protein for Xklp2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1089986
- Molecule type: Small molecule
- Molecular weight: 198.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 982; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL1089985
- Molecule type: Small molecule
- Molecular weight: 184.2
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 1.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]prazosin as radioligand
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL836
- Preferred name: TAMSULOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 408.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.34
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.54

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL611
- Preferred name: TERAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 387.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.04
- LogP: 1.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav 1.7 expressed in HEK293T cells assessed as tonic block at 0.1 Hz by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL744
- Preferred name: RILUZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 234.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.14
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56000; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: FC(F)(F)Oc1ccc2nc(N3CCNCC3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5394673
- Molecular weight: 303.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.39
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to inhibit Striatal Dopamine Receptor in rat brain through radioreceptor assay carried out with agonist ligand.
- Assay tissue: Brain
- Target name: Dopamine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL1788212
- Molecule type: Small molecule
- Molecular weight: 277.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.47

## Query Molecule B
- Canonical SMILES: CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL225230
- Preferred name: R-N-PROPYLNORAPOMORPHINE
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1cnc2sc3c(c2c1=O)CCNC3
- Properties:
- ChEMBL ID: CHEMBL5555550
- Molecular weight: 263.37
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.92
- LogP: 1.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 181; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: C[C@H](c1ccc(F)c(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
- Properties:
- ChEMBL ID: CHEMBL5542124
- Molecular weight: 347.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.92
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal homogenate
- Assay organism: Cavia porcellus
- Assay tissue: Hippocampus
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1
- Properties:
- ChEMBL ID: CHEMBL8982
- Molecule type: Small molecule
- Molecular weight: 329.45
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.27
- LogP: 1.79
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.31; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL1790041
- Preferred name: RANITIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.58
- LogP: 1.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.3