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: Inhibition of LPS-induced iNOS expression in Wistar rat neutrophils assessed as reduction of NO production after 18 hrs by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Neutrophil
- Target name: Neutrophil
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCn1cc(-c2cc3ccccc3oc2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2153206
- Molecule type: Small molecule
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## 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=c1oc2ccccc2cc1-c1cn(-c2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2153208
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 184B5 cells assessed as growth inhibition after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 184B5
- Target name: 184B5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CSC3c3ccco3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4202829
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.6
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13440; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4206236
- Molecule type: Small molecule
- Molecular weight: 523.01
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.6
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of CA12 expression in human HT-29 cells at 25 mM by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C/N=C/c2c(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4447913
- Molecule type: Unknown
- Molecular weight: 623.69
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 151.9
- LogP: 4.85
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.12

## 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=Cc1ccccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4460067
- Molecule type: Unknown
- Molecular weight: 405.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 96.45
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL2441468
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.54
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1848; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccncc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2441472
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 4.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse J774A.1 cells assessed as decrease in LDH release pretreated for 0.5 hrs followed by stimulation with nigericin for 1 hr by LDH release assay
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
- Properties:
- ChEMBL ID: CHEMBL3183703
- Molecule type: Small molecule
- Molecular weight: 404.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.64
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.1; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](OC(C)=O)CC[C@]23C=C(C=O)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5200746
- Molecular weight: 388.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mitogen-activated protein kinase kinase kinase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5248.13; units nM; pChEMBL 5.28

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK2 LanthaScreen JH2-WT Binding Assay: JAK2 JH2-WT binding assay utilizes pseudo-kinase domain (JH2, amino-acids 536-812 with 3 surface mutations W659A, W777A, F794H) of human Wild Type JAK2 expressed as C-terminal His-Avi-tagged, biotinylated protein in a baculovirus expression system (BPS Bioscience, Catalog #79463). The assay was conducted in black 384-well polystyrene plates in a final reaction volume of 20 μL. JAK2 JH2-WT (0.14 nM) was incubated with compounds (100 nL serially diluted in DMSO) in the presence of 50 nM Fluorescent JAK2-JH2 Tracer (MedChem Express Catalog #HY-102055) and 0.25 nM Streptavidin-Tb cryptate (Cisbio Part #610SATLB) in assay buffer (50 mM Tris, pH=7.5, 10 mM MgCl2, 0.01% Brij-35, 0.1% BSA, 1 mM EGTA, 5% Glycerol and 5 mM DTT). Non-specific binding was accessed in the presence of 2 mM ATP. After incubation for 1 hour at 25° C., LanthaScreen signals were read on a PHERAstar FS plate reader (BMG LABTECH). Data was analyzed with IDBS XLfit and GraphPad Prism 5 software using a four parameter dose response curve to determine IC50 for each compound.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)NCc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5954060
- Molecular weight: 453.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.4
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52; comment 1281415

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)C1CCN(Cc2ccc(-c3cc4c5c(cnc4[nH]3)NC(=O)N(C3CCC(C(=O)O)CC3)C5)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL6049258
- Molecular weight: 565.7
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 135.7
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania major amastigotes assessed as decrease in infectivity in mouse macrophages after 24 hrs
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Br)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL458771
- Molecule type: Small molecule
- Molecular weight: 470.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 105.61
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## 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(c1ccccc1Cl)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL458179
- Molecule type: Small molecule
- Molecular weight: 419.85
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.61
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1082092
- Molecule type: Small molecule
- Molecular weight: 426.61
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.89
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CNC(=O)Cn1c(=O)n(C2CCN(CC3CCCCC3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1087370
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.27
- LogP: 2.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: MNT-1
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2O)Nc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL5416835
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 89.79
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1cccc2c1O/C(=C\c1ccc(O)cc1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5427200
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesiense STIB 900 assessed as parasite growth inhibition after 72 hrs by Alamar blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: COCCOc1ccc(C[C@H](NC(=O)c2cnn(-c3ccc(F)cc3)n2)C(=O)NC2(C#N)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4094298
- Molecule type: Small molecule
- Molecular weight: 526.96
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.16
- LogP: 2.6
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Cn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4093444
- Molecule type: Small molecule
- Molecular weight: 456.81
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.93
- LogP: 1.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase Fer
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 % residual kinase activity; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccccc2C2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4782879
- Molecule type: Unknown
- Molecular weight: 533.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.23
- LogP: 6.3
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2750; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797980
- Molecule type: Unknown
- Molecular weight: 534.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.47
- LogP: 5.24
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in rat striatum after 1-2 mins post injection
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Striatum
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL1817977
- Molecule type: Small molecule
- Molecular weight: 351.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.2
- LogP: 5.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN(C(C)=O)c1cnc([18F])cc1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1817976
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.66
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at 50 uM by LDH 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: COc1ccc(C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2417682
- Molecule type: Small molecule
- Molecular weight: 485.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.76
- LogP: 3.4
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.23

## 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: COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2417685
- Molecule type: Small molecule
- Molecular weight: 510.66
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.48
- LogP: 4.24
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0