jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium berghei ANKA infected in C57BL/6 mouse assessed as reduction in parasitemia at 1.15 mg, ip daily for 5 days measured after 72 hrs relative to control
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CCN(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216092
- Molecule type: Small molecule
- Molecular weight: 705.45
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 144.73
- LogP: 5.96
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- 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: CCN(CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1770789
- Molecule type: Small molecule
- Molecular weight: 533.97
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 153.13
- LogP: 5.11
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant PDE10A2 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 60 mins by scintillation proximity assay
- Assay organism: Rattus norvegicus
- Assay cell type: Sf21
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCCOc1ccc(-c2c(C)nc3c(-c4ccncc4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180409
- Molecule type: Small molecule
- Molecular weight: 361.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.43
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180408
- Preferred name: JNJ-42396302
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.78
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Kinase assay using either CDK1, CDK2 or VEGFR-2.
- 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: CC(O)CSc1nc(Nc2ccc(S(C)(=N)=O)cc2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL3648101
- Molecule type: Small molecule
- Molecular weight: 417.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.96
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6; comment 218194

## Query Molecule B
- Canonical SMILES: CN=S(C)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3648083
- Molecule type: Small molecule
- Molecular weight: 428.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.5
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LOXIMVI cells after 72 hrs by CellTiter blue staining based microscopic method
- Assay organism: Homo sapiens
- Assay cell type: LOX IMVI
- Target name: LOX IMVI
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4100543
- Molecule type: Small molecule
- Molecular weight: 743.04
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: 7.54
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@@H]1C)=C\[C@@H](C)C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4062982
- Molecule type: Small molecule
- Molecular weight: 745.05
- Heavy atoms: 53
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: 7.62
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to glucocorticoid receptor in SW1353 cells by whole-cell binding assay
- Assay organism: Homo sapiens
- Assay cell type: SW1353
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.82; units nM; pChEMBL 9.09

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL250700
- Molecule type: Small molecule
- Molecular weight: 467.63
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHOK1 cells assessed as reduction in cell viability after 24 hrs by LDH assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-K1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)c(O)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3823436
- Molecule type: Small molecule
- Molecular weight: 438.21
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3823940
- Molecule type: Small molecule
- Molecular weight: 403.77
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.48
- LogP: 5.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
- Assay organism: Homo sapiens
- Target name: Troponin, cardiac muscle
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL1723906
- Molecule type: Small molecule
- Molecular weight: 143.58
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.8
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## 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 EC50; relation >; value 71375; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
- Properties:
- ChEMBL ID: CHEMBL1172020
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.67
- LogP: 2.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against trophozoite stage of Plasmodium falciparum 3D7 infected in RBC assessed as growth inhibition after 5 hrs by SYBR Green-I fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL405110
- Preferred name: METHYLENE BLUE ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.86
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 0.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glycogen phosphorylase b
- Target name: Glycogen phosphorylase, muscle form
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2041081
- Molecule type: Small molecule
- Molecular weight: 308.67
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 145.01
- LogP: -2.84
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1I
- Properties:
- ChEMBL ID: CHEMBL2040853
- Molecule type: Small molecule
- Molecular weight: 400.12
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 145.01
- LogP: -2.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL238361
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.17; units nM; pChEMBL 9.77

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(Oc2ccc(CCNCc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL235560
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 15-hydroxyprostaglandin dehydrogenase [NAD(+)]
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL599406
- Molecule type: Small molecule
- Molecular weight: 331.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.89
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## 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=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1800139
- Molecule type: Small molecule
- Molecular weight: 365.88
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.89
- LogP: 5.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hs578T cells treated at 12 hrs post cell seeding measured at 72 to 144 hrs post cell seeding by Cell-Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Hs-578T
- Target name: Hs-578T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4167192
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4175060
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2
- 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=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL377501
- Molecule type: Small molecule
- Molecular weight: 481.39
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 171.2
- LogP: 2.29
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL378373
- Molecule type: Small molecule
- Molecular weight: 373.27
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 182.32
- LogP: 1.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1256102
- Molecule type: Small molecule
- Molecular weight: 630.49
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 8.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2079.7; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1258783
- Molecule type: Small molecule
- Molecular weight: 480.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the tissue binding affinity using [125I]- HEAT as radioligand to the human aorta Alpha-1B adrenergic receptor subtype.
- Assay tissue: Aorta
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL19476
- Preferred name: L-765314
- Molecule type: Small molecule
- Molecular weight: 522.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.14
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL19376
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.63
- LogP: 0.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.51