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: Tyrosine Kinase Assay: VEGFR2 (KDR, Proquinase) enzyme assay (auto-phosphorylation assay) was carried out by using Tyrosine Kinase Assay Kit Green (Panvera). The entire assay was conducted in accordance with VEGFR PTK inhibitor cellular activity test S.O.P.A typical kinase inhibition reaction requires a protein tyrosine kinase, a suitable buffer solution system, a peptide substrate and ATP. In the present VEGFR tyrosine kinase assay, a buffer solution system containing 20 mM HEPES (pH 7.4), 5 mM MgCl2 and 2 mM MnCl2; 50 uM Na3VO4; 200 ng/10 ul VEGFR (Proquinase); 5 uM ATP; and 10 ng/ml poly(Glu, Tyr) (4:1, Sigma) as a substrate were used.First, 10 ul of VEGFR was added to each well of a 96-well plate, 10 ul of the test compounds diluted as described in Test Example 2 (Examples 1 to 173) was added to each well, and the plate was incubated at room temperature for 10 min. The compounds of Test Example 1 were used as control compounds at a concentration of 0 to 10 uM.
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC
- Properties:
- ChEMBL ID: CHEMBL3671490
- Molecule type: Small molecule
- Molecular weight: 474.33
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 154; units nM; pChEMBL 6.81; comment 266559

## Query Molecule B
- Canonical SMILES: C=CC(=O)N(C)c1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3671548
- Molecule type: Small molecule
- Molecular weight: 502.34
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.45
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1091229
- Molecule type: Small molecule
- Molecular weight: 450.59
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.4
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1093219
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.26
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL426776
- Molecule type: Protein
- Molecular weight: 836.99
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -0.18
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.74; units nM; pChEMBL 9.13

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL433978
- Molecule type: Protein
- Molecular weight: 822.96
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -0.57
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 8.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DAMGO from MOR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
- Properties:
- ChEMBL ID: CHEMBL5665379
- Molecular weight: 344.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 3.93
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 239.3; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL327745
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 3.93
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Calcitonin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4462020
- Molecule type: Unknown
- Molecular weight: 3692.22
- Heavy atoms: 259
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 51
- TPSA: 1523.76
- LogP: -13.18
- Rotatable bonds: 127
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.75; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4448534
- Molecule type: Unknown
- Molecular weight: 4512.99
- Heavy atoms: 316
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 68
- TPSA: 1875.48
- LogP: -20.14
- Rotatable bonds: 166
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Hepatic sodium/bile acid cotransporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCN(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4877724
- Molecule type: Unknown
- Molecular weight: 832.29
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 138.53
- LogP: 8.6
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 6 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4864019
- Molecule type: Unknown
- Molecular weight: 1095.51
- Heavy atoms: 75
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 260
- LogP: 8.08
- Rotatable bonds: 20
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKA (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4632523
- Molecule type: Unknown
- Molecular weight: 333.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.07; units nM; pChEMBL 10.16

## Query Molecule B
- Canonical SMILES: Nc1cc(F)c(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4647780
- Molecule type: Unknown
- Molecular weight: 351.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.86
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 9.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105
- Assay organism: Klebsiella pneumoniae
- Target name: Beta-lactamase SHV-5
- Target type: SINGLE PROTEIN
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL777
- Preferred name: CLAVULANIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 199.16
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25360; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2236666
- Molecule type: Small molecule
- Molecular weight: 510.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 174.23
- LogP: -3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
- Properties:
- ChEMBL ID: CHEMBL4092859
- Molecule type: Small molecule
- Molecular weight: 412.62
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 43.4
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
- Target name: NAD-dependent protein deacylase sirtuin-5, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1715925
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.43
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1140
- Preferred name: NIACINAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 122.13
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.98
- LogP: 0.18
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Medium Throughput Quantitative RT-PCR for CHOP Gene Expression. (Class of assay: confirmatory)
- Target name: DNA damage-inducible transcript 3 protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1555935
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.68
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2890; units nM; pChEMBL 5.54; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1
- Properties:
- ChEMBL ID: CHEMBL1392142
- Molecule type: Small molecule
- Molecular weight: 369.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.53
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro displacement of [3H]diazepam from GABA-A benzodiazepine receptor in rat cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc2c3ccccc3nc-2c[nH]1
- Properties:
- ChEMBL ID: CHEMBL11863
- Molecule type: Small molecule
- Molecular weight: 210.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: O=C(OC1CCCC1)c1cc2c3ccccc3nc-2c[nH]1
- Properties:
- ChEMBL ID: CHEMBL165794
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)cn2C
- Properties:
- ChEMBL ID: CHEMBL4565473
- Molecule type: Unknown
- Molecular weight: 519.54
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 5.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCCn1c(C)c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C)ccc21
- Properties:
- ChEMBL ID: CHEMBL4458751
- Molecule type: Unknown
- Molecular weight: 561.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 7.15
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
- Assay organism: Rattus norvegicus
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2037431
- Molecule type: Small molecule
- Molecular weight: 385.96
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 19.37
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3289648
- Molecule type: Small molecule
- Molecular weight: 327.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.64