jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity against mouse MC5R at 100 mM
- Assay organism: Mus musculus
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL569222
- Molecule type: Small molecule
- Molecular weight: 661.76
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 239.43
- LogP: 0.54
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## 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: CC(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL566764
- Molecule type: Protein
- Molecular weight: 644.74
- Heavy atoms: 47
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 250.07
- LogP: -0.42
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human Tachykinin receptor 1 by the displacement of [125I]- Substance P in CHO Cells
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(CC[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL292237
- Molecule type: Small molecule
- Molecular weight: 403.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1530; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1cc(CC[C@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL58774
- Molecule type: Small molecule
- Molecular weight: 403.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against MLCK
- Assay organism: Gallus gallus
- Target name: Myosin light chain kinase, smooth muscle
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL1233654
- Molecule type: Small molecule
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 97000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: CNCCNS(=O)(=O)c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL148333
- Molecule type: Small molecule
- Molecular weight: 265.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 0.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of singlet oxygen production assessed as appearance of ergosterol acetate epidioxide at 10 uM after 10 mW/cm'2 irradiation for 30 mins by TLC
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OCC(=O)NCOCCOCCNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)cc5)c5[nH]c(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7O)cc6)c6nc(c(-c7ccc(C(=O)NCCOCCOCNC(=O)CO[C@H]8O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)cc7)c7[nH]c3c3ccccc73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)cc2)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL610768
- Molecule type: Small molecule
- Molecular weight: 2840.84
- Heavy atoms: 204
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 54
- TPSA: 834.36
- LogP: 5.42
- Rotatable bonds: 68
- Ring count: 17
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## 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: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[K+].[K+]
- Properties:
- ChEMBL ID: CHEMBL594741
- Molecule type: Small molecule
- Molecular weight: 1049.86
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.4
- LogP: 1.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to KIT V559D,V654A mutant
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## 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 Kd; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C(=O)O)C(NCc1ccc(N)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2418215
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## 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 1490; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)NCc2ccc(N)cc2)C(C(C)C)N(C(=O)CC(=O)O)O1
- Properties:
- ChEMBL ID: CHEMBL2418224
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.96
- LogP: 1.43
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroplasticity effect in Wistar rat brain cortical neuron assessed as neurite outgrowth by measuring increase in neurite length at <=10 uM incubated for 72 hrs by DAPI staining based imaging analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(oc2c1)CCCN(C)C3
- Properties:
- ChEMBL ID: CHEMBL5596840
- Molecular weight: 231.29
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.61
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## 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: COc1cccc2oc3c(c12)CCNCC3
- Properties:
- ChEMBL ID: CHEMBL5589884
- Molecular weight: 217.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.4
- LogP: 2.13
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKBalpha at 2 uM relative to control
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2177675
- Molecule type: Small molecule
- Molecular weight: 346.77
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 91.67
- LogP: 3.48
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## 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: O=C(O)/C=C(/CCc1ccc(Cl)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL539134
- Molecule type: Small molecule
- Molecular weight: 286.76
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human OSTC incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Oligosaccharyltransferase complex subunit OSTC
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15583.87; units nM; pChEMBL 4.81

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent glycine transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL239601
- Molecule type: Small molecule
- Molecular weight: 492.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.86
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 61.4; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL392770
- Molecule type: Small molecule
- Molecular weight: 509.05
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.86
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiroperidol from rat dopamine D3 receptor expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)C1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL3125986
- Molecule type: Small molecule
- Molecular weight: 505.73
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 57.86
- LogP: 4.79
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.11; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CCCN(CCN1CCN(c2ccc(-c3ccc(O)cc3)cc2)CC1)C1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL3125989
- Molecule type: Small molecule
- Molecular weight: 491.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.86
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse 11beta-HSD2
- Assay organism: Mus musculus
- Target name: 11-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
- Properties:
- ChEMBL ID: CHEMBL219049
- Molecule type: Small molecule
- Molecular weight: 422.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 109.31
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
- Properties:
- ChEMBL ID: CHEMBL221284
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 109.31
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C(O)C(O)=C2CC(O)=CC=CC12
- Properties:
- ChEMBL ID: CHEMBL401579
- Molecule type: Small molecule
- Molecular weight: 222.2
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 1.73
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
- Properties:
- ChEMBL ID: CHEMBL6246
- Preferred name: ELLAGIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.19
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.34
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDH1 R132H mutant (unknown origin)
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4169151
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.13
- LogP: 4.54
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2C[C@H]1CN(C)C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4217745
- Molecule type: Small molecule
- Molecular weight: 569.74
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.95
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
- Properties:
- ChEMBL ID: CHEMBL1077391
- Molecule type: Small molecule
- Molecular weight: 292.13
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL1077381
- Molecule type: Small molecule
- Molecular weight: 271.71
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 2.45
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.58