jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Arabidopsis thaliana AHAS
- Assay organism: Arabidopsis thaliana
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL1091250
- Preferred name: INDIGOTINDISULFONATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 422.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.94
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42100; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
- Properties:
- ChEMBL ID: CHEMBL1161936
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.38
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug transport
- Label type: binary
- Binary semantics: activity
- Assay description: Drug transport in Xenopus laevis oocytes assessed as recombinant human CNT3-mediated uptake by measuring induction of sodium currents at 100 to 500 uM by electrophysiological method
- Assay organism: Homo sapiens
- Target name: Solute carrier family 28 member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL477
- Preferred name: ADENOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug transport; comment Active

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL392149
- Preferred name: TECADENOSON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.34
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.78
- LogP: -1.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against wild-type reverse transcriptase of HIV-1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL593
- Preferred name: DELAVIRDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.43
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SH2 domain of Stat3 constitutive phosphorylation at Tyr705 in human MDA-MB-468 cells at 5 uM after 16 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(C)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1774974
- Molecule type: Small molecule
- Molecular weight: 961.05
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 218.96
- LogP: 7.34
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## 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: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1774973
- Molecule type: Small molecule
- Molecular weight: 846.86
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.62
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PPP5C (unknown origin) phosphatase domain
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein phosphatase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL444092
- Preferred name: MICROCYSTIN-LR
- Molecule type: Small molecule
- Molecular weight: 995.19
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 340.64
- LogP: 0.83
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C1OC(=O)C2C3CCC(O3)C12
- Properties:
- ChEMBL ID: CHEMBL8327
- Preferred name: DEMETHYL-CANTHARIDIN
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: -0.14
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL454620
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.63
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- 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; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL452587
- Molecule type: Small molecule
- Molecular weight: 432.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at RLuc8-fused Go-coupled human D3R expressed in HEK293 cells untagged beta1 and mVenus-tagged gamma2 measured after 5 mins in presence of coelenterazine H by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL59
- Preferred name: DOPAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.18
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4476784
- Molecule type: Unknown
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.8
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 9.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as intercalation by measuring decrease in DNA intensity by circular dichroism spectroscopy
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: c1ccc(Cn2cnc3ccc(-c4nc(-c5ccc6c(c5)ncn6C5CCCCC5)cn5ccnc45)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5273523
- Molecular weight: 523.64
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.83
- LogP: 7.32
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.24

## 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(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5288096
- Molecular weight: 423.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.24
- LogP: 5.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
- Properties:
- ChEMBL ID: CHEMBL267723
- Preferred name: IOLOPRIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 404.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.8
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL428561
- Molecule type: Small molecule
- Molecular weight: 334.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.98
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL43348
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.19
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

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

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

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL38744
- Molecule type: Small molecule
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.19
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound assessed as Streptomyces griseus pronase-mediated compound hydrolysis up to 60 mins by HPLC analysis
- Assay organism: Streptomyces griseus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=S)NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCC(=O)NCC[C@@H](C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3916893
- Molecule type: Small molecule
- Molecular weight: 638.84
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 171.52
- LogP: 2.29
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)CCCCCCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(C)=S)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3917969
- Molecule type: Small molecule
- Molecular weight: 568.79
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 171.52
- LogP: 1.47
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4081822
- Molecule type: Small molecule
- Molecular weight: 566.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 142.39
- LogP: 3.66
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.13

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human LNCAP cells expressing androgen receptor after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3341969
- Molecule type: Small molecule
- Molecular weight: 1144.42
- Heavy atoms: 81
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 371.16
- LogP: 0.76
- Rotatable bonds: 30
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.03

## 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 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCCCCCC(=O)NCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3341968
- Molecule type: Small molecule
- Molecular weight: 2550.12
- Heavy atoms: 180
- Hydrogen bond donors: 47
- Hydrogen bond acceptors: 33
- TPSA: 1190.16
- LogP: -10.51
- Rotatable bonds: 84
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-N-Methylspiperone from human dopamine D4 receptor expressed in stable HEK cells incubated for 90 mins by microbeta counting method
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
- Properties:
- ChEMBL ID: CHEMBL4633786
- Molecule type: Unknown
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
- Properties:
- ChEMBL ID: CHEMBL4633042
- Molecule type: Unknown
- Molecular weight: 335.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 4.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin after 15 mins using H-D-Ile-Pro-Arg-p-nitroanilide as substrate
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3735217
- Molecule type: Protein
- Molecular weight: 1278.62
- Heavy atoms: 89
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 457.46
- LogP: -1.4
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.04

## 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 Ki; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3735263
- Molecule type: Protein
- Molecular weight: 1260.56
- Heavy atoms: 88
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 447.23
- LogP: -1.03
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.01