jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1nc2c(N)nc3cc(OC)ccc3c2n1CC(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL4642293
- Molecule type: Unknown
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.19
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CCCCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL4638690
- Molecule type: Unknown
- Molecular weight: 346.86
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.96
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
- 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=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1
- Properties:
- ChEMBL ID: CHEMBL496412
- Molecule type: Small molecule
- Molecular weight: 358.33
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.87
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8940; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL526099
- Molecule type: Small molecule
- Molecular weight: 357.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.48
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in chicken embryo assessed as inhibition of neovascularization at 40 uM after 4 hrs by microscopic analysis
- Assay organism: Gallus gallus
- Assay tissue: Embryo
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL389621
- Preferred name: HYDROCORTISONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.7

## 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
- type Inhibition; units %; comment Not Active
- type Inhibition; units %; comment Not Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCNC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3753572
- Molecule type: Small molecule
- Molecular weight: 889.88
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 10.75
- Rotatable bonds: 34
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of T-cell activation in C57BL/6 mouse assessed as induction of SIINFEKL-specific T-cell responses in blood at 5 nmol dosed intradermally
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL448191
- Molecule type: Small molecule
- Molecular weight: 1488.07
- Heavy atoms: 103
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 306.15
- LogP: 19.25
- Rotatable bonds: 73
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.91
- 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: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](COC(=O)COCCOCCOCCNC(=O)CCCN2C(=O)CC(SCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C2=O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL4784829
- Molecule type: Unknown
- Molecular weight: 4476.43
- Heavy atoms: 312
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 60
- TPSA: 1513.06
- LogP: 8.3
- Rotatable bonds: 183
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL24398
- Molecule type: Small molecule
- Molecular weight: 439.51
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 130.92
- LogP: 1.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## 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: C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1766905
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.26
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)C=CCS(=O)(=O)O2
- Properties:
- ChEMBL ID: CHEMBL5177984
- Molecular weight: 241.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 1.33
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.42

## 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 Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: O=S1(=O)CC=Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2O1
- Properties:
- ChEMBL ID: CHEMBL5190541
- Molecular weight: 340.32
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38alpha MAPK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4792347
- Molecule type: Unknown
- Molecular weight: 475.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.28
- LogP: 3.38
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4764056
- Molecule type: Unknown
- Molecular weight: 500.65
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.29
- LogP: 3.13
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL381112
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 5.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36; units nM; pChEMBL 7.44

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL205194
- Molecule type: Small molecule
- Molecular weight: 286.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of catalepsy in rats when administered perorally and maximum dose examined was 4 times the ED50 value established in CAR; Inactive
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1COCC(=O)N1CCCCN1CCN(c2nccc3occc23)CC1
- Properties:
- ChEMBL ID: CHEMBL16072
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.12
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.56

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.O=C1CCCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL543018
- Molecule type: Small molecule
- Molecular weight: 422.98
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.75
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length HCV genotype 1a NS3 protease R155K mutant using Ac-DED(Edans)EEAbu-psi-[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay
- Assay organism: Hepatitis C virus subtype 1a
- Target name: NS3 protease
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus subtype 1b

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3799333
- Molecule type: Small molecule
- Molecular weight: 757.21
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 168.36
- LogP: 6.24
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## 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 Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)NC2(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC(OCc3ccccc3)C2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3797556
- Molecule type: Small molecule
- Molecular weight: 823.34
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 177.59
- LogP: 6.09
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MEC-1 cells incubated for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MEC1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4792853
- Molecule type: Unknown
- Molecular weight: 573.66
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 158.77
- LogP: 5.69
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)n(-c2ccc3ncccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4784484
- Molecule type: Unknown
- Molecular weight: 610.68
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.66
- LogP: 5.93
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2nc[nH]c2Sc2ccc(Cl)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2386560
- Molecule type: Small molecule
- Molecular weight: 398.92
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## 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 IC50; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(N)=O)cc2)c1Sc1ccc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL2386561
- Molecule type: Small molecule
- Molecular weight: 384.89
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.8
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Galanin receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL472833
- Molecule type: Small molecule
- Molecular weight: 781.93
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 237.18
- LogP: 2.94
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## 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(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL388586
- Molecule type: Small molecule
- Molecular weight: 798.92
- Heavy atoms: 58
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 7
- TPSA: 266.28
- LogP: 1.26
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against scMet-induced seizures at 450 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C)(C)C1(Br)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL498755
- Molecule type: Small molecule
- Molecular weight: 221.09
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CC1(C)C(C)(C)C1(Br)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL499288
- Molecule type: Small molecule
- Molecular weight: 220.11
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RORc (unknown origin) by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2137199
- Molecule type: Small molecule
- Molecular weight: 527.48
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.6
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.98