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: Binding affinity of compound was determined by its ability to displace specifically bound Inositol 1,4,5-trisphosphate receptor from purified porcine cerebellum membrane
- Assay tissue: Cerebellum
- Target name: Type 1 InsP3 receptor isoform S2
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL279107
- Preferred name: INS(1,4,5)P3
- Molecule type: Small molecule
- Molecular weight: 420.09
- Heavy atoms: 24
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 260.97
- LogP: -3.48
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## 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 IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: O=P(O)(O)OC1CC(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL351489
- Molecule type: Small molecule
- Molecular weight: 404.09
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 240.74
- LogP: -2.45
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 5 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL4448429
- Molecule type: Unknown
- Molecular weight: 305.46
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.52
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4551205
- Molecule type: Unknown
- Molecular weight: 464.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)S[C@@H](C)[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5200642
- Molecular weight: 915.04
- Heavy atoms: 64
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 343.58
- LogP: -3.86
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.12

## 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@H](C)[C@H]1CNNC(=O)N[C@H]2CSc3[nH]c4ccccc4c3C[C@H](NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC2=O)C(=O)NCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5175417
- Molecular weight: 873.99
- Heavy atoms: 61
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 338.54
- LogP: -4.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to wild type human SCP1 assessed as protein-compound adduct formation at 500 uM incubated for overnight in presence of beta-mercaptoethanol by MALDI-TOF analysis
- Assay organism: Homo sapiens
- Target name: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCOCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5079017
- Molecule type: Unknown
- Molecular weight: 520.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.87
- LogP: 1.82
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1=Cc2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5077686
- Molecule type: Unknown
- Molecular weight: 490.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.64
- LogP: 2.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/CBP in human MV4-11 cells assessed as CBP degradation at 10 nM preincubated with MG132 for 2 hrs followed by compound addition and measured after 6 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Protein cereblon/CREB-binding protein
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5542816
- Molecular weight: 1002.05
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 217.86
- LogP: 7.59
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## 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: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5562829
- Molecular weight: 1001.06
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 204.97
- LogP: 8.2
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK2 in CpG-A-activated human plasmacytoid dendritic cells at 1 uM assessed as decrease in CCL17/IFNA2-positive cells
- Assay organism: Homo sapiens
- Assay cell type: Plasmacytoid dendritic cell
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL2105759
- Preferred name: BARICITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.56
- LogP: 1.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## 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: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1231124
- Preferred name: AZD-1480
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 348.77
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.3
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by [3H]thymidine incorporation
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1096745
- Molecule type: Small molecule
- Molecular weight: 476.7
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CCC1(CC)CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1
- Properties:
- ChEMBL ID: CHEMBL1096746
- Molecule type: Small molecule
- Molecular weight: 476.7
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of paralysis in AB/TU zebra fish at 50 uM treated at 7 hpf and measured after 72 hrs
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4471625
- Molecule type: Unknown
- Molecular weight: 470.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.62

## 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: COc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4533666
- Molecule type: Unknown
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 6.98
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of procaspase-9 cleavage in human HL60 cells at 30 uM incubated for 24 hrs by immunoblotting method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)c(C)cc2c(=O)cc(-c3ccccc3C)oc12
- Properties:
- ChEMBL ID: CHEMBL2171824
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## 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: COC(=O)c1c(C)c(C)cc2c(=O)cc(-c3ccccc3Cl)oc12
- Properties:
- ChEMBL ID: CHEMBL2171825
- Molecule type: Small molecule
- Molecular weight: 342.78
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged FGFR1 using poly(Glu,Tyr) as substrate after 30 mins by alphascreen assay
- Target name: Fibroblast growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(C(=O)O)cc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2086736
- Molecule type: Small molecule
- Molecular weight: 381.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.08
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2086744
- Molecule type: Small molecule
- Molecular weight: 436.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against 2D culture of human T47D cells after 72 hrs MTS assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1ccc2c(c1)sc1cc(C#N)c3nc4ccccc4n3c12
- Properties:
- ChEMBL ID: CHEMBL3915063
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.36
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: N#Cc1c(N2CCNCC2)c2sc3ccccc3c2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3889735
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.36
- LogP: 4.14
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP7 (unknown origin) using QF-24 as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Matrilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765455
- Molecule type: Small molecule
- Molecular weight: 380.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## 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: CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2103847
- Preferred name: TOSEDOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.96
- LogP: 1.86
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnsc1-c1cccc2ccccc12)Nc1cccnc1Cl
- Properties:
- ChEMBL ID: CHEMBL3623085
- Molecule type: Small molecule
- Molecular weight: 412.93
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.77
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5110; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: O=C(CSc1nnsc1-c1cccc2ccccc12)Nc1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL3623087
- Molecule type: Small molecule
- Molecular weight: 456.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 5.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HepG2 cells assessed as accumulation at G0/G1 phase at 1.25 to 5 ug/ml after 24 hrs using propidium iodide by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL3342939
- Molecule type: Small molecule
- Molecular weight: 442.65
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## 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=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL1824581
- Preferred name: SOPHORIDINE
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Trypanosoma brucei brucei Antat 1.1 after 24 hrs by haemocytometric analysis
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C=C/c1nc2ccccc2n2cccc12
- Properties:
- ChEMBL ID: CHEMBL3260218
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.3
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CCCC/C=C/C=C/c1nc2cc(OC)ccc2n2cccc12
- Properties:
- ChEMBL ID: CHEMBL3260215
- Molecule type: Small molecule
- Molecular weight: 306.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.53
- LogP: 5.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.96