jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition against 2.35 nM ATPase activity of Japanese encephalitis virus (JEV) in presence of ATP adjusted to 1*10e-5 of Km of enzyme
- Assay organism: Japanese encephalitis virus
- Target name: Japanese encephalitis virus
- Target type: ORGANISM
- Target organism: Japanese encephalitis virus

## Reference Molecule A
- Canonical SMILES: N=C1N=C(N)N=C(N)C2N=CN(C3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)C12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL611003
- Molecule type: Small molecule
- Molecular weight: 573.22
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 328.55
- LogP: -7.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.O=C1NNC(=O)C2C(N=CN2C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)N1
- Properties:
- ChEMBL ID: CHEMBL610669
- Molecule type: Small molecule
- Molecular weight: 743.58
- Heavy atoms: 47
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 301.82
- LogP: -1.14
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype A BG505-T332N
- 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: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4075766
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability after 72 hrs by MTT 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: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## 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: COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL594765
- Molecule type: Small molecule
- Molecular weight: 310.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.09
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against amastigote stage of Leishmania donovani MHOM/IN/80/Dd8 infected in mouse J774.1 cells after 72 hrs by luciferase reporter gene assay
- Assay organism: Leishmania donovani
- Assay cell type: J774.1
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CN(C(=O)c3cc(/C=C/C4C(C)=CCCC4(C)C)on3)C/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=O)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3361236
- Molecule type: Small molecule
- Molecular weight: 790.96
- Heavy atoms: 59
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.33
- LogP: 10.44
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5020; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\CN(C(=O)c3cc(/C=C/C4C(C)=CCCC4(C)C)on3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3361234
- Molecule type: Small molecule
- Molecular weight: 698.81
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 118.79
- LogP: 7.31
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MM.1R cells measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MM.1R
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4745360
- Molecule type: Unknown
- Molecular weight: 564.1
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4777582
- Molecule type: Unknown
- Molecular weight: 475.2
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.25
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
- Assay organism: Homo sapiens
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3701757
- Molecule type: Small molecule
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15; comment 256566

## Query Molecule B
- Canonical SMILES: COc1cccc2c1-c1nc(-c3ccc(C4(N)CC(O)(C5CC5)C4)cc3)c(-c3ccccc3)n1CO2
- Properties:
- ChEMBL ID: CHEMBL3701732
- Molecule type: Small molecule
- Molecular weight: 479.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.53
- LogP: 5.33
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TLK2 kinase domain
- Target name: Serine/threonine-protein kinase tousled-like 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human cloned dopamine D3 receptor FV3.28,3.29LM mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL550222
- Molecule type: Small molecule
- Molecular weight: 423.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.88
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL561763
- Molecule type: Small molecule
- Molecular weight: 409.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.88
- LogP: 3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL119709
- Preferred name: IB-MECA
- Molecule type: Small molecule
- Molecular weight: 510.29
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 0.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 143; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL16687
- Preferred name: CGS-15943
- Molecule type: Small molecule
- Molecular weight: 285.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.24
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 9.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Reticulitermes flavipes
- Target type: ORGANISM
- Target organism: Reticulitermes flavipes

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL406819
- Preferred name: IMIDACLOPRID
- Molecule type: Small molecule
- Molecular weight: 255.66
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 83.66
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2227975
- Preferred name: BIFENTHRIN
- Molecule type: Small molecule
- Molecular weight: 422.87
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora A
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3c(N4CCN(Cc5ccc(Cl)cc5)CC4)c(Br)cnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1084067
- Molecule type: Small molecule
- Molecular weight: 512.84
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.28
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3c(N4CCN(Cc5cc(C)on5)CC4)c(Br)cnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1083774
- Molecule type: Small molecule
- Molecular weight: 483.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.31
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to single strand DNA assessed as increase in fluorescence intensity at 0.6 uM by fluorescence spectroscopy technique
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=C(CSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)C[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CSCC(=O)NCCOCCOCCOCc1ccc2ccc8cccc9ccc1c2c89)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)[C@H](O)[C@H]3O)NCCOCCOCCOCc1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL1084966
- Molecule type: Small molecule
- Molecular weight: 2134.25
- Heavy atoms: 148
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 47
- TPSA: 697.09
- LogP: -6.73
- Rotatable bonds: 36
- Ring count: 38
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## 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(CSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CSCC(=O)NCCOCCOCCOCC1=C2C=CC5=CC=CC6=CC=C(C=C1)C2C56)O[C@@H]4CO)O[C@@H]3CO)NCCOCCOCCOCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2C34
- Properties:
- ChEMBL ID: CHEMBL1084967
- Molecule type: Small molecule
- Molecular weight: 1978.11
- Heavy atoms: 137
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 43
- TPSA: 627.17
- LogP: -7.35
- Rotatable bonds: 35
- Ring count: 29
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of colony formation in human A498 cells at 1 to 5 uM incubated for 12 days by crystal violet dye based assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCN(C)CC4)c(=N)n(CCc4cccs4)c3nc12
- Properties:
- ChEMBL ID: CHEMBL4467677
- Molecule type: Unknown
- Molecular weight: 505.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.73
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## 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: Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccc(Br)cc4)c3nc12
- Properties:
- ChEMBL ID: CHEMBL4561213
- Molecule type: Unknown
- Molecular weight: 579.5
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.72
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at 5HT1A receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4863832
- Molecule type: Unknown
- Molecular weight: 396.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51.96; units nM; pChEMBL 7.28
- type EC50; relation =; value 52.48; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4862770
- Molecule type: Unknown
- Molecular weight: 428.96
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.59
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.34