jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL173629
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.63
- LogP: 2.67
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10.72; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL1788320
- Molecule type: Small molecule
- Molecular weight: 552.52
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 88.63
- LogP: 5.24
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced abnormal proliferation in rat synovial cells assessed as reduction in cell number at 1 uM
- Assay organism: Rattus norvegicus
- Assay cell type: Synovial cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C=C2CC[C@@H](NC(=O)OCc3ccccc3)CC2C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL4875156
- Molecule type: Unknown
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## 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: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human GST-His-tagged HDAC6 at 0.1 to 1 uM using fluorogenic HDAC substrate incubated for 30 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=CN(CCCC(=O)NO)S(=O)(=O)NC1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4647460
- Molecule type: Unknown
- Molecular weight: 452.32
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 1.92
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=CNS(=O)(=O)N(Cc2ccc(C(=O)O)cc2)C1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4644479
- Molecule type: Unknown
- Molecular weight: 485.35
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 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: CCOC(=O)c1cc2c(n1Cc1ccc(OC)cc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL1173551
- Molecule type: Small molecule
- Molecular weight: 518.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.46
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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: COc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1173460
- Molecule type: Small molecule
- Molecular weight: 446.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDM2-p53 interaction in human SJSA1 cells assessed as increase in p21 protein level by Western blot
- Assay organism: Homo sapiens
- Assay cell type: SJSA-1
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
- Properties:
- ChEMBL ID: CHEMBL572933
- Molecule type: Small molecule
- Molecular weight: 552.47
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.69
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## 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: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL578028
- Molecule type: Small molecule
- Molecular weight: 552.47
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.69
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bacterial KPC-2 (29 to 289 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by jump-dilution recovery method
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## 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: O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@@H](CS)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4460555
- Molecule type: Unknown
- Molecular weight: 358.27
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 81.59
- LogP: 0.81
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral concentration against HIV-1 (HTLV-IIIB) in peripheral blood lymphocytes
- 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: O=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1788171
- Molecule type: Small molecule
- Molecular weight: 864.73
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 327.46
- LogP: -10.05
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.06

## 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 EC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: O=S(=O)([O-])c1cc(O)c2c(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(O)c56)cc4)cc3)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1788175
- Molecule type: Small molecule
- Molecular weight: 1004.87
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 361.6
- LogP: -9.69
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitor of HERG_DOFETILIDE in the Eurofins Cerep SafetyScreen44 (BI) by Scintillation counting (Cerep_4094)
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
- Properties:
- ChEMBL ID: CHEMBL280164
- Preferred name: APAFANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 455.97
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.61
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## 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 % Ctrl; relation =; value 105; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1774204
- Molecule type: Small molecule
- Molecular weight: 529.65
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 175.22
- LogP: 2.05
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric modulation of Homo sapiens (human) recombinant muscarinic M2 receptor expressed in CHO cells assessed as inhibition of carbachol-induced [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL127273
- Preferred name: PIPERTRAMINE
- Molecule type: Small molecule
- Molecular weight: 687.07
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 31.42
- LogP: 8.59
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.16

## 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: COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL130835
- Preferred name: PIPERTRAMINE AMIDE
- Molecule type: Small molecule
- Molecular weight: 715.04
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.56
- LogP: 7.65
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase Blk
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4473365
- Molecule type: Unknown
- Molecular weight: 602.16
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.79
- LogP: 4.93
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
- Properties:
- ChEMBL ID: CHEMBL5882704
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.36
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4870551
- Molecule type: Unknown
- Molecular weight: 367.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.14
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16660; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]12G5 antibody from extracellular loop 2 of human CXCR4 D182A mutant expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL477121
- Molecule type: Small molecule
- Molecular weight: 410.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 64.25
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## 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 Ki; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CCCN(Cc3nc4ccccc4s3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1946256
- Molecule type: Small molecule
- Molecular weight: 357.91
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 19.37
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL2037525
- Molecule type: Small molecule
- Molecular weight: 365.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.44
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat nAChR alpha7 K186R mutant expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5081410
- Molecule type: Unknown
- Molecular weight: 1352.53
- Heavy atoms: 91
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 23
- TPSA: 558.71
- LogP: -8.27
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5076602
- Molecule type: Unknown
- Molecular weight: 1642.85
- Heavy atoms: 111
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 27
- TPSA: 697.72
- LogP: -10.11
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora A by ELISA
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1651469
- Molecule type: Small molecule
- Molecular weight: 347.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.83
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- 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 = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1651481
- Molecule type: Small molecule
- Molecular weight: 332.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.57